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PUBCHEM-ZINC05933582

 MMsINC code: MMs03451484
Type: Neutral
Formula: C6H4F3N3O
SMILES:   FC(F)(F)c1ccc(nc1)NN=O
InChI:   InChI=1/C6H4F3N3O/c7-6(8,9)4-1-2-5(10-3-4)11-12-13/h1-3H,(H,10,11,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.6754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.112 g/mol  logS: -1.64878  SlogP: 2.5052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254608  Sterimol/B1: 2.15712  Sterimol/B2: 2.50095  Sterimol/B3: 2.81345
  Sterimol/B4: 4.84259  Sterimol/L: 11.3093 
 
 Surface and Volume Properties
  Accessible surface: 330.896  Positive charged surface: 107.372  Negative charged surface: 223.525  Volume: 136.75
  Hydrophobic surface: 180.629  Hydrophilic surface: 150.267
 
 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.