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ASINEX-ZINC03175884

 MMsINC code: MMs00287692
Type: Neutral
Formula: C13H8F2N2O4
SMILES:   FC(F)(c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H8F2N2O4/c14-13(15,9-1-5-11(6-2-9)16(18)19)10-3-7-12(8-4-10)17(20)21/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.213 g/mol  logS: -5.41014  SlogP: 3.9546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156685  Sterimol/B1: 2.42071  Sterimol/B2: 3.58004  Sterimol/B3: 4.21383
  Sterimol/B4: 4.81829  Sterimol/L: 14.0068 
 
 Surface and Volume Properties
  Accessible surface: 461.347  Positive charged surface: 140.194  Negative charged surface: 321.153  Volume: 229.375
  Hydrophobic surface: 245.166  Hydrophilic surface: 216.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.