
  Mrv0541 02241201502D          

 13 14  0  0  0  0            999 V2000
   10.8729   -9.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8729   -8.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1584   -9.9795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1584   -8.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4440   -9.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4440   -8.7420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6575   -9.8218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1423   -9.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6574   -8.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1584   -7.5045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7295   -9.9795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9122   -7.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7191   -7.5308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  2  1  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
  9  2  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  9  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001851

> <DATABASE_NAME>
M2MDB

> <SMILES>
NCC1=CNC2=C1C(=O)NC(N)=N2

> <INCHI_IDENTIFIER>
InChI=1S/C7H9N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,1,8H2,(H4,9,10,11,12,13)

> <INCHI_KEY>
MEYMBLGOKYDGLZ-UHFFFAOYSA-N

> <FORMULA>
C7H9N5O

> <MOLECULAR_WEIGHT>
179.1793

> <EXACT_MASS>
179.080709935

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
17.440777443981148

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-5-(aminomethyl)-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one

> <ALOGPS_LOGP>
-1.43

> <JCHEM_LOGP>
-1.207994808333333

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.120217269603746

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.037900308457573

> <JCHEM_PKA_STRONGEST_BASIC>
8.601212537607308

> <JCHEM_POLAR_SURFACE_AREA>
109.28999999999999

> <JCHEM_REFRACTIVITY>
48.6742

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-aminomethyl-7-deazaguanine

> <JCHEM_VEBER_RULE>
0

$$$$
