TAQ
  Mrv0541 02231216162D          

 13 14  0  0  0  0            999 V2000
   -1.4143   -0.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1288   -0.6076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4143    0.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6999    1.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0146    0.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7291    1.0424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4435    0.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1580    1.0424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4435   -0.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7291   -0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0146   -0.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6999   -0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7291   -1.4326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 12  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02532

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=CC=C2N=C(N)N=C(N)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H9N5/c9-4-1-2-6-5(3-4)7(10)13-8(11)12-6/h1-3H,9H2,(H4,10,11,12,13)

> <INCHI_KEY>
LJBWEZVYRBKOCI-UHFFFAOYSA-N

> <FORMULA>
C8H9N5

> <MOLECULAR_WEIGHT>
175.1906

> <EXACT_MASS>
175.085795313

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8432790891716769

> <JCHEM_AVERAGE_POLARIZABILITY>
17.76524548074407

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
quinazoline-2,4,6-triamine

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
0.2115282283333333

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.646951390917348

> <JCHEM_PKA_STRONGEST_BASIC>
7.432227647344477

> <JCHEM_POLAR_SURFACE_AREA>
103.83999999999999

> <JCHEM_REFRACTIVITY>
53.1612

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02532

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03006

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,4,6-Triaminoquinazoline

$$$$