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PUBCHEM-ZINC04671916

 MMsINC code: MMs03151382
Type: Neutral
Formula: C8H6F3N3O3
SMILES:   FC(F)(F)C(=O)NNc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C8H6F3N3O3/c9-8(10,11)7(15)13-12-5-3-1-2-4-6(5)14(16)17/h1-4,12H,(H,13,15)

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Potential Energy
Epot(MMFF94)=108.059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.148 g/mol  logS: -3.15748  SlogP: 2.0201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188997  Sterimol/B1: 2.53936  Sterimol/B2: 2.5633  Sterimol/B3: 2.73095
  Sterimol/B4: 6.71968  Sterimol/L: 12.4226 
 
 Surface and Volume Properties
  Accessible surface: 404.575  Positive charged surface: 120.157  Negative charged surface: 284.418  Volume: 179.125
  Hydrophobic surface: 158.938  Hydrophilic surface: 245.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.