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ENAMINE-ZINC01977552

 MMsINC code: MMs01247015
Type: Neutral
Formula: C15H9FN2O2
SMILES:   Fc1ccccc1\C=C(/C#N)\c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H9FN2O2/c16-15-4-2-1-3-12(15)9-13(10-17)11-5-7-14(8-6-11)18(19)20/h1-9H/b13-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7451 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: 0.0308603  Sterimol/B1: 2.51911  Sterimol/B2: 2.81724  Sterimol/B3: 4.01643
  Sterimol/B4: 5.33522  Sterimol/L: 15.6971 
 
 Surface and Volume Properties
  Accessible surface: 472.842  Positive charged surface: 193.752  Negative charged surface: 279.091  Volume: 240.375
  Hydrophobic surface: 335.624  Hydrophilic surface: 137.218
 
 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.