Mrv1909 05082120212D          

  9  9  0  0  0  0            999 V2000
   -0.0043    0.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2741   -0.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7528    0.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135    0.6080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1356   -0.6952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1762   -1.2216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3880   -0.1099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8637    1.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3880    0.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06143

> <DATABASE_NAME>
drugbank

> <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>
126.119

> <EXACT_MASS>
126.054160829

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.017768898834501775

> <JCHEM_AVERAGE_POLARIZABILITY>
11.372308578670175

> <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_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.041628372543228

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.521144390078105

> <JCHEM_PKA_STRONGEST_BASIC>
5.257448004650308

> <JCHEM_POLAR_SURFACE_AREA>
97.78999999999999

> <JCHEM_REFRACTIVITY>
32.9826

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mitoquinone cation mesylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06143

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Aminoimidazole carboxamide

> <SYNONYMS>
5-Aminoimidazol-4-carboxamide; 5-Aminoimidazole-4-carboxamide; AIC; AICA; Aminoimidazole carboxamide

$$$$