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


IBS-ZINC00544926

MMsINC code: MMs01752123

Type: Neutral
Formula: C20H13ClN2O2
SMILES:   Clc1ccc(Oc2nc(nc3c2cccc3)-c2ccccc2O)cc1
InChI:   InChI=1/C20H13ClN2O2/c21-13-9-11-14(12-10-13)25-20-15-5-1-3-7-17(15)22-19(23-20)16-6-2-4-8-18(16)24/h1-12,24H

Download   format file 
Drug Similarity  |  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)=121.779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.789 g/mol  logS: -7.28639  SlogP: 5.4481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193255  Sterimol/B1: 2.68322  Sterimol/B2: 2.71846  Sterimol/B3: 4.82836
  Sterimol/B4: 8.6328  Sterimol/L: 14.8924 
 
 Surface and Volume Properties
  Accessible surface: 563.855  Positive charged surface: 269.419  Negative charged surface: 282.503  Volume: 313.375
  Hydrophobic surface: 521.175  Hydrophilic surface: 42.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1

  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.