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CHEMBRIDGE-ZINC03879050

 MMsINC code: MMs00756089
Type: Neutral
Formula: C13H7F3N4O3
SMILES:   FC(F)(F)c1cc(Nc2c3nonc3ccc2[N+](=O)[O-])ccc1
InChI:   InChI=1/C13H7F3N4O3/c14-13(15,16)7-2-1-3-8(6-7)17-12-10(20(21)22)5-4-9-11(12)19-23-18-9/h1-6,17H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.218 g/mol  logS: -5.30663  SlogP: 4.2049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140672  Sterimol/B1: 2.53019  Sterimol/B2: 4.86295  Sterimol/B3: 5.30498
  Sterimol/B4: 5.30902  Sterimol/L: 13.6987 
 
 Surface and Volume Properties
  Accessible surface: 471.7  Positive charged surface: 166.795  Negative charged surface: 304.904  Volume: 240.375
  Hydrophobic surface: 194.828  Hydrophilic surface: 276.872
 
 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.