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CHEMBRIDGE-ZINC01065308

 MMsINC code: MMs00656858
Type: Neutral
Formula: C16H10BrClN2O
SMILES:   Brc1cc(C(=O)Nc2c3ncccc3ccc2)c(Cl)cc1
InChI:   InChI=1/C16H10BrClN2O/c17-11-6-7-13(18)12(9-11)16(21)20-14-5-1-3-10-4-2-8-19-15(10)14/h1-9H,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.626 g/mol  logS: -5.76809  SlogP: 4.903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140854  Sterimol/B1: 2.54586  Sterimol/B2: 2.72898  Sterimol/B3: 3.42448
  Sterimol/B4: 7.89109  Sterimol/L: 14.8112 
 
 Surface and Volume Properties
  Accessible surface: 529.957  Positive charged surface: 225.473  Negative charged surface: 298.948  Volume: 284.875
  Hydrophobic surface: 491.718  Hydrophilic surface: 38.239
 
 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.