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


CHEMBRIDGE-ZINC00070379

 MMsINC code: MMs00585907
Type: Neutral
Formula: C17H12N2O2
SMILES:   O=[N+]([O-])c1ccc(cc1)/C(=C/C=C/c1ccccc1)/C#N
InChI:   InChI=1/C17H12N2O2/c18-13-16(8-4-7-14-5-2-1-3-6-14)15-9-11-17(12-10-15)19(20)21/h1-12H/b7-4+,16-8+

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)=87.0197 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: 0.0296877  Sterimol/B1: 3.17573  Sterimol/B2: 3.20891  Sterimol/B3: 4.1004
  Sterimol/B4: 4.88627  Sterimol/L: 17.9826 
 
 Surface and Volume Properties
  Accessible surface: 537.371  Positive charged surface: 222.719  Negative charged surface: 314.652  Volume: 268.625
  Hydrophobic surface: 392.125  Hydrophilic surface: 145.246
 
 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.