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CHEMBRIDGE-ZINC01187442

 MMsINC code: MMs00683836
Type: Neutral
Formula: C17H8F6N2
SMILES:   FC(F)(F)C(C(F)(F)F)(c1ccc(cc1)C#N)c1ccc(cc1)C#N
InChI:   InChI=1/C17H8F6N2/c18-16(19,20)15(17(21,22)23,13-5-1-11(9-24)2-6-13)14-7-3-12(10-25)4-8-14/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.0808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.253 g/mol  logS: -5.80477  SlogP: 5.68047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219936  Sterimol/B1: 2.70603  Sterimol/B2: 3.28912  Sterimol/B3: 5.05739
  Sterimol/B4: 5.79567  Sterimol/L: 15.0411 
 
 Surface and Volume Properties
  Accessible surface: 501.043  Positive charged surface: 182.637  Negative charged surface: 318.406  Volume: 274.125
  Hydrophobic surface: 206.545  Hydrophilic surface: 294.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.