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PUBCHEM-ZINC06471340

 MMsINC code: MMs03752131
Type: Neutral
Formula: C14H8F3N
SMILES:   FC(F)(F)c1cc(ccc1)-c1ccc(cc1)C#N
InChI:   InChI=1/C14H8F3N/c15-14(16,17)13-3-1-2-12(8-13)11-6-4-10(9-18)5-7-11/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.219 g/mol  logS: -5.21874  SlogP: 4.55558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0104958  Sterimol/B1: 2.15658  Sterimol/B2: 2.50063  Sterimol/B3: 2.81363
  Sterimol/B4: 6.0988  Sterimol/L: 14.5649 
 
 Surface and Volume Properties
  Accessible surface: 435.119  Positive charged surface: 146.321  Negative charged surface: 277.726  Volume: 215.5
  Hydrophobic surface: 254.529  Hydrophilic surface: 180.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.