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CHEMBRIDGE-ZINC01139601

 MMsINC code: MMs00669400
Type: Neutral
Formula: C17H13BrN2O2
SMILES:   Brc1ccccc1NC(=O)c1c(noc1C)-c1ccccc1
InChI:   InChI=1/C17H13BrN2O2/c1-11-15(16(20-22-11)12-7-3-2-4-8-12)17(21)19-14-10-6-5-9-13(14)18/h2-10H,1H3,(H,19,21)

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Potential Energy
Epot(MMFF94)=89.1392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.207 g/mol  logS: -5.80018  SlogP: 4.66482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0913077  Sterimol/B1: 2.41645  Sterimol/B2: 3.17808  Sterimol/B3: 4.96728
  Sterimol/B4: 9.25642  Sterimol/L: 14.0052 
 
 Surface and Volume Properties
  Accessible surface: 538.779  Positive charged surface: 228.724  Negative charged surface: 310.055  Volume: 296.5
  Hydrophobic surface: 486.146  Hydrophilic surface: 52.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.