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APOLLO-ZINC00293164

 MMsINC code: MMs00048653
Type: Neutral
Formula: C11H5F3N2
SMILES:   FC(F)(F)c1cc(ccc1)C=C(C#N)C#N
InChI:   InChI=1/C11H5F3N2/c12-11(13,14)10-3-1-2-8(5-10)4-9(6-15)7-16/h1-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.169 g/mol  logS: -3.68514  SlogP: 3.44747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435896  Sterimol/B1: 2.13741  Sterimol/B2: 2.55837  Sterimol/B3: 3.51938
  Sterimol/B4: 5.60266  Sterimol/L: 12.8544 
 
 Surface and Volume Properties
  Accessible surface: 397.342  Positive charged surface: 139.464  Negative charged surface: 257.878  Volume: 184.875
  Hydrophobic surface: 151.448  Hydrophilic surface: 245.894
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.