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


ALFAAESAR-ZINC02560439

 MMsINC code: MMs00023725
Type: Neutral
Formula: C8H4ClNO2
SMILES:   ClC(=O)c1cc(N=C=O)ccc1
InChI:   InChI=1/C8H4ClNO2/c9-8(12)6-2-1-3-7(4-6)10-5-11/h1-4H

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)=42.2979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.578 g/mol  logS: -2.44134  SlogP: 2.0329  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.60353e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.0992  Sterimol/B3: 2.54373
  Sterimol/B4: 6.0103  Sterimol/L: 11.4955 
 
 Surface and Volume Properties
  Accessible surface: 336.49  Positive charged surface: 125.619  Negative charged surface: 210.871  Volume: 149.25
  Hydrophobic surface: 138.094  Hydrophilic surface: 198.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.