1162
  Mrv1902 04081916022D          

 16 17  0  0  1  0            999 V2000
    9.7459    0.3400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7459   -1.2824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5780    0.3209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9500    0.3209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2639   -0.8672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9500   -2.0552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2639   -0.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6358   -0.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6358   -0.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9500   -1.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3439    0.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3439   -1.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0617   -0.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0617   -0.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7430    1.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4335   -0.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00691

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(OC)C=C2C(N)=NC(N)=NC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N4O2/c1-15-7-3-5-6(4-8(7)16-2)13-10(12)14-9(5)11/h3-4H,1-2H3,(H4,11,12,13,14)

> <INCHI_KEY>
ZCIPYVXKMWNKLZ-UHFFFAOYSA-N

> <FORMULA>
C10H12N4O2

> <MOLECULAR_WEIGHT>
220.2279

> <EXACT_MASS>
220.096025648

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
22.336047716536342

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,7-dimethoxyquinazoline-2,4-diamine

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
0.7251116509999999

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.68339176735579

> <JCHEM_PKA_STRONGEST_BASIC>
7.652186001422674

> <JCHEM_POLAR_SURFACE_AREA>
96.28

> <JCHEM_REFRACTIVITY>
61.38720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-O-desmethyl terazosin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00691

> <NAME>
2,4-diamino-6,7-dimethoxyquinazoline

> <UNII>
X8C5VTG33W

$$$$