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NCID-ZINC01597836

 MMsINC code: MMs02251608
Type: Neutral
Formula: C16H12N2O2
SMILES:   O=[N+]([O-])c1cc(/C(=C\c2ccccc2)/C#N)c(cc1)C
InChI:   InChI=1/C16H12N2O2/c1-12-7-8-15(18(19)20)10-16(12)14(11-17)9-13-5-3-2-4-6-13/h2-10H,1H3/b14-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.284 g/mol  logS: -5.28327  SlogP: 3.9674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059241  Sterimol/B1: 2.08888  Sterimol/B2: 2.28776  Sterimol/B3: 4.97359
  Sterimol/B4: 7.56364  Sterimol/L: 14.9914 
 
 Surface and Volume Properties
  Accessible surface: 488.72  Positive charged surface: 219.037  Negative charged surface: 269.682  Volume: 254.875
  Hydrophobic surface: 353.883  Hydrophilic surface: 134.837
 
 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.