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CHEMBRIDGE-ZINC00620581

 MMsINC code: MMs00636178
Type: Neutral
Formula: C15H9FN2O2
SMILES:   Fc1cc(ccc1)\C=C(\C#N)/c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H9FN2O2/c16-14-3-1-2-11(9-14)8-13(10-17)12-4-6-15(7-5-12)18(19)20/h1-9H/b13-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.3991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.247 g/mol  logS: -5.10433  SlogP: 3.79808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191109  Sterimol/B1: 3.33948  Sterimol/B2: 3.4276  Sterimol/B3: 3.65101
  Sterimol/B4: 8.21484  Sterimol/L: 12.1567 
 
 Surface and Volume Properties
  Accessible surface: 462.144  Positive charged surface: 190.768  Negative charged surface: 271.376  Volume: 239
  Hydrophobic surface: 305.822  Hydrophilic surface: 156.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.