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PUBCHEM-ZINC02167818

 MMsINC code: MMs02879334
Type: Neutral
Formula: C14H12F3N3O
SMILES:   FC(F)(F)c1cc(NC(=O)NNc2ccccc2)ccc1
InChI:   InChI=1/C14H12F3N3O/c15-14(16,17)10-5-4-8-12(9-10)18-13(21)20-19-11-6-2-1-3-7-11/h1-9,19H,(H2,18,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.264 g/mol  logS: -4.00589  SlogP: 4.1655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158274  Sterimol/B1: 2.65598  Sterimol/B2: 3.17238  Sterimol/B3: 3.86683
  Sterimol/B4: 4.59252  Sterimol/L: 16.6406 
 
 Surface and Volume Properties
  Accessible surface: 508.74  Positive charged surface: 220.447  Negative charged surface: 288.293  Volume: 250.25
  Hydrophobic surface: 330.993  Hydrophilic surface: 177.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  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.