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


NCID-ZINC01749038

 MMsINC code: MMs02361611
Type: Neutral
Formula: C14H12N2O2
SMILES:   O=[N+]([O-])c1cc(ccc1)\C=C\c1cc(N)ccc1
InChI:   InChI=1/C14H12N2O2/c15-13-5-1-3-11(9-13)7-8-12-4-2-6-14(10-12)16(17)18/h1-10H,15H2/b8-7+

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)=79.8768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.262 g/mol  logS: -4.77017  SlogP: 3.3474  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.41753e-07  Sterimol/B1: 2.09792  Sterimol/B2: 2.10197  Sterimol/B3: 2.54636
  Sterimol/B4: 6.32316  Sterimol/L: 15.9048 
 
 Surface and Volume Properties
  Accessible surface: 470.005  Positive charged surface: 217.661  Negative charged surface: 252.343  Volume: 228.75
  Hydrophobic surface: 326.271  Hydrophilic surface: 143.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.