Mrv0541 07091309182D          

 18 20  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    4.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    4.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    3.7849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    3.7849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  7  2  0  0  0  0
 10  9  1  0  0  0  0
 12  9  1  0  0  0  0
 13  3  1  0  0  0  0
 13 11  2  0  0  0  0
 14  4  1  0  0  0  0
 14 11  1  0  0  0  0
 15  5  1  0  0  0  0
 15  7  1  0  0  0  0
 16  6  1  0  0  0  0
 16 11  1  0  0  0  0
 17  8  2  0  0  0  0
 17 10  1  0  0  0  0
 18  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00465

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=NC2=C(NC1)C=CC(NC1=NCCN1)=C2Br

> <INCHI_IDENTIFIER>
InChI=1S/C11H12BrN5O/c12-9-6(16-11-13-3-4-14-11)1-2-7-10(9)17-8(18)5-15-7/h1-2,15H,3-5H2,(H,17,18)(H2,13,14,16)

> <INCHI_KEY>
VYULKJXHCILWPG-UHFFFAOYSA-N

> <FORMULA>
C11H12BrN5O

> <MOLECULAR_WEIGHT>
310.15

> <EXACT_MASS>
309.022522678

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9768181254076266

> <JCHEM_AVERAGE_POLARIZABILITY>
27.622333914593447

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-bromo-7-[(4,5-dihydro-1H-imidazol-2-yl)amino]-3,4-dihydroquinoxalin-2-ol

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
-0.4620652019167778

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.206602912819609

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7179882346012443

> <JCHEM_PKA_STRONGEST_BASIC>
8.94107436804248

> <JCHEM_POLAR_SURFACE_AREA>
81.04

> <JCHEM_REFRACTIVITY>
76.3548

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00465

> <NAME>
3-oxobrimonidine

$$$$