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PUBCHEM-ZINC06157939

 MMsINC code: MMs03568969
Type: Neutral
Formula: C14H12FN3O2
SMILES:   Fc1ccc(cc1)/C(=N/Nc1cc([N+](=O)[O-])ccc1)/C
InChI:   InChI=1/C14H12FN3O2/c1-10(11-5-7-12(15)8-6-11)16-17-13-3-2-4-14(9-13)18(19)20/h2-9,17H,1H3/b16-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.267 g/mol  logS: -4.39828  SlogP: 3.57  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335226  Sterimol/B1: 2.26654  Sterimol/B2: 2.7863  Sterimol/B3: 2.88438
  Sterimol/B4: 7.70839  Sterimol/L: 14.2709 
 
 Surface and Volume Properties
  Accessible surface: 490.025  Positive charged surface: 226.182  Negative charged surface: 263.843  Volume: 245.625
  Hydrophobic surface: 391.818  Hydrophilic surface: 98.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.