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NCID-ZINC01749330

 MMsINC code: MMs02361678
Type: Neutral
Formula: C17H12N2O2
SMILES:   O=[N+]([O-])c1cc(ccc1)/C(=C\C=C\c1ccccc1)/C#N
InChI:   InChI=1/C17H12N2O2/c18-13-16(10-4-8-14-6-2-1-3-7-14)15-9-5-11-17(12-15)19(20)21/h1-12H/b8-4+,16-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.295 g/mol  logS: -5.94207  SlogP: 4.21518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.088216  Sterimol/B1: 3.04887  Sterimol/B2: 4.07222  Sterimol/B3: 4.17664
  Sterimol/B4: 7.6715  Sterimol/L: 14.1643 
 
 Surface and Volume Properties
  Accessible surface: 527.015  Positive charged surface: 223.172  Negative charged surface: 303.843  Volume: 268.875
  Hydrophobic surface: 370.661  Hydrophilic surface: 156.354
 
 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.