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


ASINEX-ZINC01329556

 MMsINC code: MMs00236704
Type: Ionized
Formula: C13H10ClN2O2-
SMILES:   Clc1cc(Nc2ncccc2C(=O)[O-])ccc1C
InChI:   InChI=1/C13H11ClN2O2/c1-8-4-5-9(7-11(8)14)16-12-10(13(17)18)3-2-6-15-12/h2-7H,1H3,(H,15,16)(H,17,18)/p-1

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)=27.514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.688 g/mol  logS: -3.18293  SlogP: 2.15052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00491561  Sterimol/B1: 2.37937  Sterimol/B2: 2.37944  Sterimol/B3: 4.5108
  Sterimol/B4: 4.89358  Sterimol/L: 13.7455 
 
 Surface and Volume Properties
  Accessible surface: 459.201  Positive charged surface: 226.43  Negative charged surface: 232.771  Volume: 233.25
  Hydrophobic surface: 363.171  Hydrophilic surface: 96.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00236703
ASINEX-ZINC01329556