
  Mrv0541 02231219392D          

  9  9  0  0  0  0            999 V2000
   24.6484  -15.3344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2069  -16.6935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4806  -14.1793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5832  -16.1164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1706  -14.8469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0353  -15.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9957  -14.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2506  -15.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9157  -15.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000946

> <DATABASE_NAME>
M2MDB

> <SMILES>
NC(=O)C1=C(N)N=CN1

> <INCHI_IDENTIFIER>
InChI=1S/C4H6N4O/c5-3-2(4(6)9)7-1-8-3/h1H,5H2,(H2,6,9)(H,7,8)

> <INCHI_KEY>
DVNYTAVYBRSTGK-UHFFFAOYSA-N

> <FORMULA>
C4H6N4O

> <MOLECULAR_WEIGHT>
126.1166

> <EXACT_MASS>
126.054160834

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
11.371935576487058

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-1H-imidazole-5-carboxamide

> <ALOGPS_LOGP>
-1.16

> <JCHEM_LOGP>
-0.9590512129999996

> <ALOGPS_LOGS>
-0.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.034955451513028

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.742147882572919

> <JCHEM_PKA_STRONGEST_BASIC>
5.257447776856129

> <JCHEM_POLAR_SURFACE_AREA>
97.79

> <JCHEM_REFRACTIVITY>
32.9826

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-aminoimidazole-5-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$
