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PUBCHEM-ZINC02594459

 MMsINC code: MMs02905278
Type: Neutral
Formula: C9H9F6N2O3P
SMILES:   P(OCC(F)(F)F)(OCC(F)(F)F)(=O)Nc1ncccc1
InChI:   InChI=1/C9H9F6N2O3P/c10-8(11,12)5-19-21(18,20-6-9(13,14)15)17-7-3-1-2-4-16-7/h1-4H,5-6H2,(H,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.144 g/mol  logS: -2.35163  SlogP: 3.529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.278119  Sterimol/B1: 2.46185  Sterimol/B2: 3.35506  Sterimol/B3: 4.47332
  Sterimol/B4: 8.423  Sterimol/L: 12.7752 
 
 Surface and Volume Properties
  Accessible surface: 494.25  Positive charged surface: 198.179  Negative charged surface: 296.071  Volume: 234.875
  Hydrophobic surface: 224.78  Hydrophilic surface: 269.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.