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CHEMBRIDGE-ZINC01015531

 MMsINC code: MMs00652024
Type: Neutral
Formula: C18H14BrClN2O2
SMILES:   Brc1cc2c(n(cc2C=O)CC(=O)Nc2cccc(Cl)c2C)cc1
InChI:   InChI=1/C18H14BrClN2O2/c1-11-15(20)3-2-4-16(11)21-18(24)9-22-8-12(10-23)14-7-13(19)5-6-17(14)22/h2-8,10H,9H2,1H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.679 g/mol  logS: -5.55648  SlogP: 5.08322  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.109442  Sterimol/B1: 2.65785  Sterimol/B2: 3.68446  Sterimol/B3: 4.90672
  Sterimol/B4: 6.67568  Sterimol/L: 17.1315 
 
 Surface and Volume Properties
  Accessible surface: 601.559  Positive charged surface: 257.462  Negative charged surface: 338.34  Volume: 330.375
  Hydrophobic surface: 497.818  Hydrophilic surface: 103.741
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.