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CHEMBRIDGE-ZINC04863743

 MMsINC code: MMs00804670
Type: Neutral
Formula: C13H9F3N4O3
SMILES:   FC(F)(F)c1cc(NC(=O)Nc2ncc([N+](=O)[O-])cc2)ccc1
InChI:   InChI=1/C13H9F3N4O3/c14-13(15,16)8-2-1-3-9(6-8)18-12(21)19-11-5-4-10(7-17-11)20(22)23/h1-7H,(H2,17,18,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.234 g/mol  logS: -4.15195  SlogP: 3.9641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247452  Sterimol/B1: 2.097  Sterimol/B2: 3.12281  Sterimol/B3: 4.15215
  Sterimol/B4: 5.79286  Sterimol/L: 16.0558 
 
 Surface and Volume Properties
  Accessible surface: 508.897  Positive charged surface: 218.998  Negative charged surface: 289.899  Volume: 252
  Hydrophobic surface: 249.743  Hydrophilic surface: 259.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.