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PUBCHEM-ZINC06017136

 MMsINC code: MMs03493170
Type: Neutral
Formula: C17H10F3N5O5
SMILES:   FC(F)(F)c1cc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c(-n
2ccnc2)cc1
InChI:   InChI=1/C17H10F3N5O5/c18-17(19,20)11-1-2-15(23-4-3-21-9-23)14(7-11)22-16(26)10-5-12(24(27)28)8-13(6-10)25(29)30/h1-9H,(H,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.291 g/mol  logS: -6.31397  SlogP: 4.2713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390908  Sterimol/B1: 3.17411  Sterimol/B2: 3.39717  Sterimol/B3: 4.80066
  Sterimol/B4: 7.51234  Sterimol/L: 15.2636 
 
 Surface and Volume Properties
  Accessible surface: 590.229  Positive charged surface: 208.262  Negative charged surface: 381.967  Volume: 320.125
  Hydrophobic surface: 266.45  Hydrophilic surface: 323.779
 
 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.