Mrv1909 12201918232D          

 13 14  0  0  0  0            999 V2000
   -2.1414    0.4133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4262    0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4262   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152   -1.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152    0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152    0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152    1.2356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261    0.0021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152   -1.2356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1414   -1.2356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03505

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=CC2=C(O)N=C(N)N=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8N4O/c9-4-1-2-6-5(3-4)7(13)12-8(10)11-6/h1-3H,9H2,(H3,10,11,12,13)

> <INCHI_KEY>
YCRCNZBZUQLULA-UHFFFAOYSA-N

> <FORMULA>
C8H8N4O

> <MOLECULAR_WEIGHT>
176.1753

> <EXACT_MASS>
176.069810898

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00019093406615608576

> <JCHEM_AVERAGE_POLARIZABILITY>
17.25852893219417

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-diaminoquinazolin-4-ol

> <ALOGPS_LOGP>
-0.00

> <JCHEM_LOGP>
0.7368888606666665

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.050828818409553

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.353422999081436

> <JCHEM_PKA_STRONGEST_BASIC>
2.860388942949373

> <JCHEM_POLAR_SURFACE_AREA>
98.05

> <JCHEM_REFRACTIVITY>
50.441700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-[2-(thiophen-2-yl)acetamido]-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03505

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01267

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,6-diaminoquinazolin-4-ol

$$$$