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


ASINEX-ZINC00091326

 MMsINC code: MMs00073397
Type: Neutral
Formula: C14H12N2O2
SMILES:   O1c2n(nc(c2C(=CC1=O)C)C)-c1ccccc1
InChI:   InChI=1/C14H12N2O2/c1-9-8-12(17)18-14-13(9)10(2)15-16(14)11-6-4-3-5-7-11/h3-8H,1-2H3

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)=83.7923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.262 g/mol  logS: -3.87996  SlogP: 2.50302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318843  Sterimol/B1: 2.59045  Sterimol/B2: 2.89204  Sterimol/B3: 5.03835
  Sterimol/B4: 5.47872  Sterimol/L: 13.6504 
 
 Surface and Volume Properties
  Accessible surface: 445.836  Positive charged surface: 224.113  Negative charged surface: 221.723  Volume: 227.75
  Hydrophobic surface: 375.758  Hydrophilic surface: 70.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.