Mrv1909 04202019312D          

 22 24  0  0  0  0            999 V2000
    0.6376    1.6535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754    2.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754    2.8909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954    1.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7885    0.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754    0.4089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754   -0.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6376   -0.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3507   -0.4157    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6376   -1.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754   -2.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754   -2.8909    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7885   -1.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7885   -0.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5086    0.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5086   -0.4157    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2219    0.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2219    1.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0119    1.9052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4943    1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0119    0.5697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5086    2.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  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
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03101

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)C1=C(NC2=C(Cl)C=C(Br)C=C2)C(F)=C2N=CNC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H9BrClFN4O/c15-6-1-2-9(8(16)3-6)21-12-7(14(18)22)4-10-13(11(12)17)20-5-19-10/h1-5,21H,(H2,18,22)(H,19,20)

> <INCHI_KEY>
IXFNVNQCBYGDHB-UHFFFAOYSA-N

> <FORMULA>
C14H9BrClFN4O

> <MOLECULAR_WEIGHT>
383.61

> <EXACT_MASS>
381.96323

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.03222841621013487

> <JCHEM_AVERAGE_POLARIZABILITY>
32.28662708063974

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(4-bromo-2-chlorophenyl)amino]-4-fluoro-1H-1,3-benzodiazole-6-carboxamide

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
4.365569306666666

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.815682774076757

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.680978970377954

> <JCHEM_PKA_STRONGEST_BASIC>
5.522758168593334

> <JCHEM_POLAR_SURFACE_AREA>
83.8

> <JCHEM_REFRACTIVITY>
85.17710000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(4-bromo-2-chlorophenyl)amino]-7-fluoro-3-methyl-1,3-benzodiazole-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03101

> <NAME>
M12 (Primary amide, N-demethylated selumetinib metabolite)

> <UNII>
H0RH509N9Z

$$$$