Mrv1909 11191903332D          

 11 12  0  0  0  0            999 V2000
    0.4368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4368   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215    0.2548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7066   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215   -1.0800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9921   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7066   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9921    0.0000    0.0000 N   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  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  2  0  0  0  0
  5  8  2  0  0  0  0
  7  6  1  0  0  0  0
 11  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01667

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC2=C(N=NN2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C4H4N6O/c5-4-6-2-1(3(11)7-4)8-10-9-2/h(H4,5,6,7,8,9,10,11)

> <INCHI_KEY>
LPXQRXLUHJKZIE-UHFFFAOYSA-N

> <FORMULA>
C4H4N6O

> <MOLECULAR_WEIGHT>
152.1142

> <EXACT_MASS>
152.04465878

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
12.551530603293585

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-amino-3H,6H,7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one

> <ALOGPS_LOGP>
-1.36

> <JCHEM_LOGP>
-1.1044888806666666

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.276352831501264

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.497694854088038

> <JCHEM_PKA_STRONGEST_BASIC>
-2.551357629117292

> <JCHEM_POLAR_SURFACE_AREA>
109.05000000000001

> <JCHEM_REFRACTIVITY>
37.1144

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(hydroxymercury)benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01667

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00603

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
8-azaguanine

> <SYNONYMS>
3-amino-2,4,7,8,9-pentazabicyclo[4.3.0]nona-1,3,6-trien-5-one; 8 AG; Azaguanine; Azaguanine-8; Guanazol; Pathocidin; Pathocidine

$$$$