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PUBCHEM-ZINC05420736

 MMsINC code: MMs03263981
Type: Neutral
Formula: C13H8F3N3O4
SMILES:   FC(F)(F)c1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChI:   InChI=1/C13H8F3N3O4/c14-13(15,16)8-1-3-9(4-2-8)17-11-6-5-10(18(20)21)7-12(11)19(22)23/h1-7,17H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.218 g/mol  logS: -5.64221  SlogP: 4.5769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132007  Sterimol/B1: 3.14527  Sterimol/B2: 3.69106  Sterimol/B3: 4.49495
  Sterimol/B4: 4.54153  Sterimol/L: 14.7051 
 
 Surface and Volume Properties
  Accessible surface: 485.387  Positive charged surface: 150.035  Negative charged surface: 335.353  Volume: 245
  Hydrophobic surface: 216.008  Hydrophilic surface: 269.379
 
 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.