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


KEYORGANICS-ZINC04092670

 MMsINC code: MMs02122618
Type: Ionized
Formula: C10H6ClN2O3-
SMILES:   Clc1ccc(cc1)-c1nc(on1)CC(=O)[O-]
InChI:   InChI=1/C10H7ClN2O3/c11-7-3-1-6(2-4-7)10-12-8(16-13-10)5-9(14)15/h1-4H,5H2,(H,14,15)/p-1

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)=23.8457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.622 g/mol  logS: -4.20934  SlogP: 0.68237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354069  Sterimol/B1: 2.53938  Sterimol/B2: 2.72939  Sterimol/B3: 3.41295
  Sterimol/B4: 5.21127  Sterimol/L: 13.8687 
 
 Surface and Volume Properties
  Accessible surface: 416.216  Positive charged surface: 153.375  Negative charged surface: 262.841  Volume: 193.125
  Hydrophobic surface: 275.516  Hydrophilic surface: 140.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs02122617
KEYORGANICS-ZINC04092670