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


ENAMINE-ZINC03285142

 MMsINC code: MMs01350131
Type: Neutral
Formula: C17H13ClN2O3
SMILES:   Clc1ccc(-n2ncc(c2)C(=O)c2cc(OC)ccc2O)cc1
InChI:   InChI=1/C17H13ClN2O3/c1-23-14-6-7-16(21)15(8-14)17(22)11-9-19-20(10-11)13-4-2-12(18)3-5-13/h2-10,21H,1H3

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)=89.7246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.755 g/mol  logS: -4.03432  SlogP: 3.4709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611503  Sterimol/B1: 2.50913  Sterimol/B2: 2.61678  Sterimol/B3: 5.02109
  Sterimol/B4: 5.14022  Sterimol/L: 18.8908 
 
 Surface and Volume Properties
  Accessible surface: 566.678  Positive charged surface: 289.828  Negative charged surface: 276.85  Volume: 291.75
  Hydrophobic surface: 451.075  Hydrophilic surface: 115.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.