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PUBCHEM-ZINC05253243

 MMsINC code: MMs03228377
Type: Neutral
Formula: C8H5F3N2O3
SMILES:   FC(F)(F)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C8H5F3N2O3/c9-8(10,11)7(14)12-5-1-3-6(4-2-5)13(15)16/h1-4H,(H,12,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.133 g/mol  logS: -3.46019  SlogP: 2.5155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024731  Sterimol/B1: 2.55276  Sterimol/B2: 2.71312  Sterimol/B3: 2.85063
  Sterimol/B4: 4.85418  Sterimol/L: 12.6635 
 
 Surface and Volume Properties
  Accessible surface: 384.608  Positive charged surface: 113.014  Negative charged surface: 271.594  Volume: 166.75
  Hydrophobic surface: 145.532  Hydrophilic surface: 239.076
 
 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.