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NCID-ZINC01562058

 MMsINC code: MMs02224114
Type: Neutral
Formula: C13H9FN2O4
SMILES:   Fc1ccc(cc1)Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChI:   InChI=1/C13H9FN2O4/c14-11-3-1-9(2-4-11)5-10-6-12(15(17)18)8-13(7-10)16(19)20/h1-4,6-8H,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.223 g/mol  logS: -5.3767  SlogP: 3.23287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134186  Sterimol/B1: 3.52959  Sterimol/B2: 3.70164  Sterimol/B3: 4.14501
  Sterimol/B4: 6.54298  Sterimol/L: 12.3843 
 
 Surface and Volume Properties
  Accessible surface: 455.511  Positive charged surface: 167.976  Negative charged surface: 287.536  Volume: 228.875
  Hydrophobic surface: 292.263  Hydrophilic surface: 163.248
 
 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.