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CHEMBRIDGE-ZINC03878981

 MMsINC code: MMs00756051
Type: Neutral
Formula: C9H7F6N3O
SMILES:   FC(F)(F)C(NC(=O)Nc1ncccc1)C(F)(F)F
InChI:   InChI=1/C9H7F6N3O/c10-8(11,12)6(9(13,14)15)18-7(19)17-5-3-1-2-4-16-5/h1-4,6H,(H2,16,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.5594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.163 g/mol  logS: -2.64729  SlogP: 3.5361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549953  Sterimol/B1: 3.06111  Sterimol/B2: 3.29333  Sterimol/B3: 3.59129
  Sterimol/B4: 4.60541  Sterimol/L: 13.5377 
 
 Surface and Volume Properties
  Accessible surface: 428.51  Positive charged surface: 180.017  Negative charged surface: 248.493  Volume: 198.625
  Hydrophobic surface: 181.339  Hydrophilic surface: 247.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.