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PUBCHEM-ZINC06814476

 MMsINC code: MMs03865007
Type: Neutral
Formula: C18H14BrClN2O2
SMILES:   Brc1cc2c(n(cc2C=O)CC(=O)Nc2cc(Cl)c(cc2)C)cc1
InChI:   InChI=1/C18H14BrClN2O2/c1-11-2-4-14(7-16(11)20)21-18(24)9-22-8-12(10-23)15-6-13(19)3-5-17(15)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)=73.0233 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: 0.111528  Sterimol/B1: 2.93378  Sterimol/B2: 5.34136  Sterimol/B3: 5.34187
  Sterimol/B4: 5.61709  Sterimol/L: 16.3272 
 
 Surface and Volume Properties
  Accessible surface: 605.587  Positive charged surface: 267.992  Negative charged surface: 332.754  Volume: 329.5
  Hydrophobic surface: 496.442  Hydrophilic surface: 109.145
 
 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.