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CHEMBRIDGE-ZINC00145112

 MMsINC code: MMs00591492
Type: Neutral
Formula: C12H7BrCl2N2O
SMILES:   Brc1cc(cnc1)C(=O)Nc1cc(Cl)cc(Cl)c1
InChI:   InChI=1/C12H7BrCl2N2O/c13-8-1-7(5-16-6-8)12(18)17-11-3-9(14)2-10(15)4-11/h1-6H,(H,17,18)

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Potential Energy
Epot(MMFF94)=57.4291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.011 g/mol  logS: -4.6557  SlogP: 4.4032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163895  Sterimol/B1: 2.66154  Sterimol/B2: 2.89098  Sterimol/B3: 2.99623
  Sterimol/B4: 6.20456  Sterimol/L: 14.9294 
 
 Surface and Volume Properties
  Accessible surface: 494.678  Positive charged surface: 174.309  Negative charged surface: 320.369  Volume: 250.625
  Hydrophobic surface: 441.807  Hydrophilic surface: 52.871
 
 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.