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OAKWOOD-ZINC00355104

 MMsINC code: MMs02542829
Type: Neutral
Formula: C8H7F3N2O3
SMILES:   FC(F)(F)COc1cc(N)cc([N+](=O)[O-])c1
InChI:   InChI=1/C8H7F3N2O3/c9-8(10,11)4-16-7-2-5(12)1-6(3-7)13(14)15/h1-3H,4,12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.149 g/mol  logS: -3.02936  SlogP: 2.538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254099  Sterimol/B1: 2.63784  Sterimol/B2: 2.63928  Sterimol/B3: 4.56515
  Sterimol/B4: 5.04238  Sterimol/L: 11.7169 
 
 Surface and Volume Properties
  Accessible surface: 399.225  Positive charged surface: 150.656  Negative charged surface: 248.569  Volume: 173.25
  Hydrophobic surface: 136.331  Hydrophilic surface: 262.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.