1275
  Mrv1909 09261921462D          

 13 14  0  0  0  0            999 V2000
    3.9853    1.2395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6714    0.0515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6714   -0.7405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6714    1.6356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2994    0.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2994   -0.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9853    0.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5914    0.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5914   -1.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736    0.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9853   -1.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736   -0.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9853   -1.9287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02818

> <DATABASE_NAME>
drugbank

> <SMILES>
NNC1=NNC(=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C8H8N4O/c9-10-7-5-3-1-2-4-6(5)8(13)12-11-7/h1-4H,9H2,(H,10,11)(H,12,13)

> <INCHI_KEY>
GSXANHNUSCYGEW-UHFFFAOYSA-N

> <FORMULA>
C8H8N4O

> <MOLECULAR_WEIGHT>
176.179

> <EXACT_MASS>
176.069810894

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
17.012791493747137

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydrazinyl-1,2-dihydrophthalazin-1-one

> <ALOGPS_LOGP>
0.27

> <JCHEM_LOGP>
-0.046448815666666726

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.81423542846549

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.821138423048078

> <JCHEM_PKA_STRONGEST_BASIC>
4.851026320113708

> <JCHEM_POLAR_SURFACE_AREA>
79.50999999999999

> <JCHEM_REFRACTIVITY>
59.77090000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-[1,2,4]triazino[3,4-a]phthalazin-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02818

> <NAME>
Hydrazinophthalazinone

$$$$