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PUBCHEM-ZINC01257761

 MMsINC code: MMs02791815
Type: Neutral
Formula: C14H8F3N
SMILES:   FC(F)(F)c1cc(ccc1)-c1cc(ccc1)C#N
InChI:   InChI=1/C14H8F3N/c15-14(16,17)13-6-2-5-12(8-13)11-4-1-3-10(7-11)9-18/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4179 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: 0.0110761  Sterimol/B1: 2.54139  Sterimol/B2: 2.63771  Sterimol/B3: 2.63842
  Sterimol/B4: 6.56542  Sterimol/L: 13.824 
 
 Surface and Volume Properties
  Accessible surface: 434.516  Positive charged surface: 144.932  Negative charged surface: 278.513  Volume: 215.625
  Hydrophobic surface: 253.032  Hydrophilic surface: 181.484
 
 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.