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PUBCHEM-ZINC06471565

 MMsINC code: MMs03752269
Type: Neutral
Formula: C16H9F3IN
SMILES:   Ic1cc(ccc1)\C=C(\C#N)/c1ccc(cc1)C(F)(F)F
InChI:   InChI=1/C16H9F3IN/c17-16(18,19)14-6-4-12(5-7-14)13(10-21)8-11-2-1-3-15(20)9-11/h1-9H/b13-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.3327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.153 g/mol  logS: -6.06719  SlogP: 5.68568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187437  Sterimol/B1: 3.35445  Sterimol/B2: 3.65316  Sterimol/B3: 4.91871
  Sterimol/B4: 8.46292  Sterimol/L: 12.1055 
 
 Surface and Volume Properties
  Accessible surface: 493.484  Positive charged surface: 172.984  Negative charged surface: 320.499  Volume: 276.75
  Hydrophobic surface: 325.416  Hydrophilic surface: 168.068
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.