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CHEMBRIDGE-ZINC04957473

 MMsINC code: MMs00815565
Type: Neutral
Formula: C12H5F5N2O2
SMILES:   Fc1c(Nc2ccc([N+](=O)[O-])cc2)c(F)c(F)c(F)c1F
InChI:   InChI=1/C12H5F5N2O2/c13-7-8(14)10(16)12(11(17)9(7)15)18-5-1-3-6(4-2-5)19(20)21/h1-4,18H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.174 g/mol  logS: -5.27033  SlogP: 4.0339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116275  Sterimol/B1: 2.56203  Sterimol/B2: 3.83349  Sterimol/B3: 4.07364
  Sterimol/B4: 5.75224  Sterimol/L: 14.0093 
 
 Surface and Volume Properties
  Accessible surface: 442.682  Positive charged surface: 145.723  Negative charged surface: 296.958  Volume: 213.125
  Hydrophobic surface: 341.504  Hydrophilic surface: 101.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.