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CHEMBRIDGE-ZINC03879051

 MMsINC code: MMs00756090
Type: Neutral
Formula: C13H6F3N5O5
SMILES:   FC(F)(F)c1cc(Nc2c3nonc3c([N+](=O)[O-])cc2[N+](=O)[O-])ccc1
InChI:   InChI=1/C13H6F3N5O5/c14-13(15,16)6-2-1-3-7(4-6)17-10-8(20(22)23)5-9(21(24)25)11-12(10)19-26-18-11/h1-5,17H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.215 g/mol  logS: -6.09686  SlogP: 4.1131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117591  Sterimol/B1: 2.5199  Sterimol/B2: 4.80307  Sterimol/B3: 5.37094
  Sterimol/B4: 5.37963  Sterimol/L: 15.0485 
 
 Surface and Volume Properties
  Accessible surface: 503.229  Positive charged surface: 150.34  Negative charged surface: 352.889  Volume: 259
  Hydrophobic surface: 153.191  Hydrophilic surface: 350.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.