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CHEMBRIDGE-ZINC01130925

 MMsINC code: MMs00667123
Type: Neutral
Formula: C17H12BrClN2O2
SMILES:   Brc1cc2c(n(cc2C=O)CC(=O)Nc2ccccc2Cl)cc1
InChI:   InChI=1/C17H12BrClN2O2/c18-12-5-6-16-13(7-12)11(10-22)8-21(16)9-17(23)20-15-4-2-1-3-14(15)19/h1-8,10H,9H2,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.652 g/mol  logS: -5.39601  SlogP: 4.7748  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.12199  Sterimol/B1: 2.3846  Sterimol/B2: 4.67456  Sterimol/B3: 5.80145
  Sterimol/B4: 6.02003  Sterimol/L: 15.4885 
 
 Surface and Volume Properties
  Accessible surface: 577.178  Positive charged surface: 239.498  Negative charged surface: 331.924  Volume: 310.5
  Hydrophobic surface: 475.334  Hydrophilic surface: 101.844
 
 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.