logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC01977597

 MMsINC code: MMs02836647
Type: Neutral
Formula: C16H12N2O2
SMILES:   O=[N+]([O-])c1ccc(cc1)/C(=C\c1ccc(cc1)C)/C#N
InChI:   InChI=1/C16H12N2O2/c1-12-2-4-13(5-3-12)10-15(11-17)14-6-8-16(9-7-14)18(19)20/h2-10H,1H3/b15-10-

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=92.8006 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: 0.161385  Sterimol/B1: 3.07709  Sterimol/B2: 3.46849  Sterimol/B3: 4.09445
  Sterimol/B4: 8.22324  Sterimol/L: 11.9254 
 
 Surface and Volume Properties
  Accessible surface: 484.621  Positive charged surface: 231.802  Negative charged surface: 252.819  Volume: 254
  Hydrophobic surface: 327.15  Hydrophilic surface: 157.471
 
 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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.