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


MAYBRIDGE-ZINC00103013

 MMsINC code: MMs02132073
Type: Neutral
Formula: C15H12N2O2
SMILES:   O1C(=N\C(=C\2/N(C=CC=C/2)C)\C1=O)c1ccccc1
InChI:   InChI=1/C15H12N2O2/c1-17-10-6-5-9-12(17)13-15(18)19-14(16-13)11-7-3-2-4-8-11/h2-10H,1H3/b13-12+

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)=125.441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.273 g/mol  logS: -4.17978  SlogP: 2.2169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185764  Sterimol/B1: 2.22978  Sterimol/B2: 2.31406  Sterimol/B3: 3.11121
  Sterimol/B4: 6.59597  Sterimol/L: 15.1275 
 
 Surface and Volume Properties
  Accessible surface: 473.037  Positive charged surface: 279.673  Negative charged surface: 193.364  Volume: 240
  Hydrophobic surface: 409.82  Hydrophilic surface: 63.217
 
 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.