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


ASINEX-ZINC00265202

 MMsINC code: MMs00102782
Type: Neutral
Formula: C16H13ClN2O2
SMILES:   Clc1cc(-c2[nH]nc(c2)-c2ccc(OC)cc2)c(O)cc1
InChI:   InChI=1/C16H13ClN2O2/c1-21-12-5-2-10(3-6-12)14-9-15(19-18-14)13-8-11(17)4-7-16(13)20/h2-9,20H,1H3,(H,18,19)

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)=74.3173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.745 g/mol  logS: -5.034  SlogP: 4.1113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181967  Sterimol/B1: 2.53836  Sterimol/B2: 3.51347  Sterimol/B3: 4.29076
  Sterimol/B4: 5.50863  Sterimol/L: 17.015 
 
 Surface and Volume Properties
  Accessible surface: 531.07  Positive charged surface: 288.499  Negative charged surface: 242.57  Volume: 274
  Hydrophobic surface: 426.041  Hydrophilic surface: 105.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.