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CHEMBRIDGE-ZINC00121136

 MMsINC code: MMs00589403
Type: Neutral
Formula: C13H8BrF3N2O
SMILES:   Brc1cc(cnc1)C(=O)Nc1ccccc1C(F)(F)F
InChI:   InChI=1/C13H8BrF3N2O/c14-9-5-8(6-18-7-9)12(20)19-11-4-2-1-3-10(11)13(15,16)17/h1-7H,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.118 g/mol  logS: -4.24367  SlogP: 4.4267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257223  Sterimol/B1: 2.61188  Sterimol/B2: 2.9144  Sterimol/B3: 3.45547
  Sterimol/B4: 5.39372  Sterimol/L: 14.8364 
 
 Surface and Volume Properties
  Accessible surface: 481.751  Positive charged surface: 183.28  Negative charged surface: 298.47  Volume: 246.375
  Hydrophobic surface: 346.314  Hydrophilic surface: 135.437
 
 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.