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PUBCHEM-ZINC06092335

 MMsINC code: MMs03538442
Type: Neutral
Formula: C10H6F3N
SMILES:   FC(F)(F)c1cc(ccc1)\C=C\C#N
InChI:   InChI=1/C10H6F3N/c11-10(12,13)9-5-1-3-8(7-9)4-2-6-14/h1-5,7H/b4-2+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.5356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.159 g/mol  logS: -3.29818  SlogP: 3.55368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189282  Sterimol/B1: 2.15509  Sterimol/B2: 2.5621  Sterimol/B3: 2.8166
  Sterimol/B4: 5.69292  Sterimol/L: 12.8596 
 
 Surface and Volume Properties
  Accessible surface: 372.977  Positive charged surface: 128.204  Negative charged surface: 244.772  Volume: 167.375
  Hydrophobic surface: 184.436  Hydrophilic surface: 188.541
 
 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.