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PUBCHEM-ZINC02767381

 MMsINC code: MMs02920564
Type: Neutral
Formula: C11H5F5N4O3
SMILES:   Fc1c(NC(=O)c2nn(cc2[N+](=O)[O-])C)c(F)c(F)c(F)c1F
InChI:   InChI=1/C11H5F5N4O3/c1-19-2-3(20(22)23)9(18-19)11(21)17-10-7(15)5(13)4(12)6(14)8(10)16/h2H,1H3,(H,17,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.53 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.176 g/mol  logS: -4.10297  SlogP: 2.6353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.087698  Sterimol/B1: 2.36002  Sterimol/B2: 3.92433  Sterimol/B3: 3.94265
  Sterimol/B4: 7.06206  Sterimol/L: 14.5688 
 
 Surface and Volume Properties
  Accessible surface: 480.773  Positive charged surface: 209.618  Negative charged surface: 271.155  Volume: 229.5
  Hydrophobic surface: 332.877  Hydrophilic surface: 147.896
 
 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.