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PUBCHEM-ZINC01460933

 MMsINC code: MMs02808883
Type: Neutral
Formula: C6H2F6N2O
SMILES:   FC(F)(F)C(O)(C(C#N)C#N)C(F)(F)F
InChI:   InChI=1/C6H2F6N2O/c7-5(8,9)4(15,6(10,11)12)3(1-13)2-14/h3,15H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.4824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.083 g/mol  logS: -2.0652  SlogP: 2.34527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.646987  Sterimol/B1: 2.85975  Sterimol/B2: 3.3468  Sterimol/B3: 3.50757
  Sterimol/B4: 4.97407  Sterimol/L: 9.19768 
 
 Surface and Volume Properties
  Accessible surface: 316.539  Positive charged surface: 72.6195  Negative charged surface: 243.919  Volume: 142.5
  Hydrophobic surface: 12.0326  Hydrophilic surface: 304.5064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.