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PUBCHEM-ZINC03619238

 MMsINC code: MMs03023710
Type: Neutral
Formula: C15H12N2O2
SMILES:   O=[N+]([O-])c1ccc(cc1)C(C#N)(C)c1ccccc1
InChI:   InChI=1/C15H12N2O2/c1-15(11-16,12-5-3-2-4-6-12)13-7-9-14(10-8-13)17(18)19/h2-10H,1H3/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.0471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.273 g/mol  logS: -4.43174  SlogP: 3.42438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230911  Sterimol/B1: 2.25613  Sterimol/B2: 2.76304  Sterimol/B3: 5.36834
  Sterimol/B4: 6.3088  Sterimol/L: 13.0731 
 
 Surface and Volume Properties
  Accessible surface: 456.15  Positive charged surface: 197.348  Negative charged surface: 258.802  Volume: 241.25
  Hydrophobic surface: 305.392  Hydrophilic surface: 150.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.