Mrv1572004081602522D          

 13 14  0  0  0  0            999 V2000
   -1.7829    0.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7829   -0.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705   -0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705    0.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533    0.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -0.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3538   -0.8273    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0727   -0.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    0.4084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3608    0.8273    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.7829   -0.8343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3632    1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3492   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  3  2  0  0  0  0
  3  6  1  0  0  0  0
  5  4  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5  6  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
  1  2  1  0  0  0  0
  7 13  1  0  0  0  0
M  CHG  4   7   1  10   1  12  -1  13  -1
M  END
> <DATABASE_ID>
DB04858

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=[N+]([O-])C2=C(C=CC=C2)[N+]([O-])=N1

> <INCHI_IDENTIFIER>
InChI=1S/C7H6N4O2/c8-7-9-11(13)6-4-2-1-3-5(6)10(7)12/h1-4H,(H2,8,9)

> <INCHI_KEY>
ORYDPOVDJJZGHQ-UHFFFAOYSA-N

> <FORMULA>
C7H6N4O2

> <MOLECULAR_WEIGHT>
178.151

> <EXACT_MASS>
178.049075449

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
15.970448987545645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-amino-1,2,4-benzotriazine-1,4-diium-1,4-bis(olate)

> <ALOGPS_LOGP>
-0.21

> <JCHEM_LOGP>
-0.29148420099999983

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.97026159631681

> <JCHEM_PKA_STRONGEST_BASIC>
2.1792229506834757

> <JCHEM_POLAR_SURFACE_AREA>
92.79

> <JCHEM_REFRACTIVITY>
56.9378

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-amino-1,2,4-benzotriazine-1,4-diium-1,4-bis(olate)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04858

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Tirapazamine

> <SYNONYMS>
1,2,4-benzotriazin-3-amine, 1,4-dioxide; 3-Amino-1,2,4-benzotriazine 1,4-dioxide; Tirapazamine

> <INTERNATIONAL_BRANDS>
Tirazone

$$$$