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PUBCHEM-ZINC04773167

 MMsINC code: MMs03168924
Type: Neutral
Formula: C8H6F3N3O4
SMILES:   FC(F)(F)c1cc([N+](=O)[O-])c(NC)c([N+](=O)[O-])c1
InChI:   InChI=1/C8H6F3N3O4/c1-12-7-5(13(15)16)2-4(8(9,10)11)3-6(7)14(17)18/h2-3,12H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.147 g/mol  logS: -3.81835  SlogP: 2.875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0773884  Sterimol/B1: 2.1111  Sterimol/B2: 3.2388  Sterimol/B3: 5.32551
  Sterimol/B4: 5.3558  Sterimol/L: 11.0188 
 
 Surface and Volume Properties
  Accessible surface: 393.525  Positive charged surface: 132.869  Negative charged surface: 260.656  Volume: 183
  Hydrophobic surface: 135.301  Hydrophilic surface: 258.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.