Mrv0541 07091309182D          

 18 20  0  0  0  0            999 V2000
    0.7145    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
   -1.6077    2.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0202    1.5150    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    1.2375    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
    3.5724    2.0625    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8007    2.0580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681    0.9019    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
    2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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  2  0  0  0  0
 15 10  1  0  0  0  0
 16  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17  6  1  0  0  0  0
 17 11  1  0  0  0  0
 18  8  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00464

> <DATABASE_NAME>
drugbank

> <SMILES>
BrC1=C(NC2=NCCN2)C=CC2=C1N=CC(=O)N2

> <INCHI_IDENTIFIER>
InChI=1S/C11H10BrN5O/c12-9-6(17-11-13-3-4-14-11)1-2-7-10(9)15-5-8(18)16-7/h1-2,5H,3-4H2,(H,16,18)(H2,13,14,17)

> <INCHI_KEY>
BUVCZMAMYHMOPB-UHFFFAOYSA-N

> <FORMULA>
C11H10BrN5O

> <MOLECULAR_WEIGHT>
308.134

> <EXACT_MASS>
307.006872614

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9247298210675219

> <JCHEM_AVERAGE_POLARIZABILITY>
26.71706055274058

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-bromo-6-[(4,5-dihydro-1H-imidazol-2-yl)amino]-1,2-dihydroquinoxalin-2-one

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
1.3340791049999998

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.051989091846508

> <JCHEM_PKA_STRONGEST_BASIC>
8.089446967151027

> <JCHEM_POLAR_SURFACE_AREA>
77.88

> <JCHEM_REFRACTIVITY>
75.5089

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00464

> <NAME>
2-oxobrimonidine

$$$$