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CHEMBRIDGE-ZINC00265726

 MMsINC code: MMs00598901
Type: Neutral
Formula: C13H8BrCl2NO
SMILES:   Brc1cc(C(=O)c2ccc(Cl)cc2Cl)c(N)cc1
InChI:   InChI=1/C13H8BrCl2NO/c14-7-1-4-12(17)10(5-7)13(18)9-3-2-8(15)6-11(9)16/h1-6H,17H2

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Potential Energy
Epot(MMFF94)=77.9292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.023 g/mol  logS: -5.73754  SlogP: 4.5691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195528  Sterimol/B1: 2.61736  Sterimol/B2: 2.91402  Sterimol/B3: 5.07133
  Sterimol/B4: 5.67325  Sterimol/L: 13.6018 
 
 Surface and Volume Properties
  Accessible surface: 484.678  Positive charged surface: 155.815  Negative charged surface: 328.862  Volume: 258.625
  Hydrophobic surface: 417.572  Hydrophilic surface: 67.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.