1275
  Mrv1909 09261922012D          

 14 16  0  0  0  0            999 V2000
    5.7546    1.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9427    1.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5164   -0.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6717   -0.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4907    0.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2434   -0.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1919    1.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6201    1.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9447   -0.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9189    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5838    2.0584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3729   -0.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3472    0.7446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7664    1.9466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 13  2  1  0  0  0  0
  2  1  1  0  0  0  0
 11  2  2  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  5  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  2  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12  4  2  0  0  0  0
 13  8  1  0  0  0  0
 13 12  1  0  0  0  0
 14  8  2  0  0  0  0
 14 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02821

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NN=C2N1N=CC1=CC=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C10H8N4/c1-7-12-13-10-9-5-3-2-4-8(9)6-11-14(7)10/h2-6H,1H3

> <INCHI_KEY>
HAADZFBBHXCGLW-UHFFFAOYSA-N

> <FORMULA>
C10H8N4

> <MOLECULAR_WEIGHT>
184.202

> <EXACT_MASS>
184.074896274

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
19.00900785859909

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-[1,2,4]triazolo[3,4-a]phthalazine

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
0.8050624479999997

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.370324519485116

> <JCHEM_POLAR_SURFACE_AREA>
43.08

> <JCHEM_REFRACTIVITY>
64.8807

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.16e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02821

> <NAME>
3-methyl-s-triazolophthalazine

> <UNII>
03760VRH6P

$$$$