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CHEMBRIDGE-ZINC01100060

 MMsINC code: MMs00660388
Type: Neutral
Formula: C16H10BrClN2O
SMILES:   Brc1c2c(nccc2)c(NC(=O)c2ccccc2Cl)cc1
InChI:   InChI=1/C16H10BrClN2O/c17-12-7-8-14(15-10(12)5-3-9-19-15)20-16(21)11-4-1-2-6-13(11)18/h1-9H,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3692 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: 0.0130434  Sterimol/B1: 2.097  Sterimol/B2: 3.42888  Sterimol/B3: 3.50598
  Sterimol/B4: 6.50818  Sterimol/L: 15.2534 
 
 Surface and Volume Properties
  Accessible surface: 525.087  Positive charged surface: 227.638  Negative charged surface: 291.869  Volume: 283
  Hydrophobic surface: 486.148  Hydrophilic surface: 38.939
 
 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.