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NCID-ZINC06041232

 MMsINC code: MMs02519435
Type: Neutral
Formula: C16H9BrN2O2
SMILES:   Brc1cc\2c(NC(=O)/C/2=C\2/Nc3c(cccc3)C/2=O)cc1
InChI:   InChI=1/C16H9BrN2O2/c17-8-5-6-12-10(7-8)13(16(21)19-12)14-15(20)9-3-1-2-4-11(9)18-14/h1-7,18H,(H,19,21)/b14-13-

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Potential Energy
Epot(MMFF94)=99.9068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.164 g/mol  logS: -5.42527  SlogP: 3.4207  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00153162  Sterimol/B1: 2.18818  Sterimol/B2: 2.43613  Sterimol/B3: 4.78719
  Sterimol/B4: 6.22781  Sterimol/L: 14.6362 
 
 Surface and Volume Properties
  Accessible surface: 495.334  Positive charged surface: 228.5  Negative charged surface: 266.833  Volume: 266.875
  Hydrophobic surface: 377.29  Hydrophilic surface: 118.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.