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


PUBCHEM-ZINC04198796

 MMsINC code: MMs03098341
Type: Neutral
Formula: C6H4ClN3O
SMILES:   Clc1nc2NC(=O)Cc2cn1
InChI:   InChI=1/C6H4ClN3O/c7-6-8-2-3-1-4(11)9-5(3)10-6/h2H,1H2,(H,8,9,10,11)

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)=1.10683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.571 g/mol  logS: -2.32099  SlogP: 0.62457  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0276514  Sterimol/B1: 2.38035  Sterimol/B2: 2.38176  Sterimol/B3: 2.56043
  Sterimol/B4: 5.0782  Sterimol/L: 11.1006 
 
 Surface and Volume Properties
  Accessible surface: 315.332  Positive charged surface: 166.659  Negative charged surface: 148.673  Volume: 134.625
  Hydrophobic surface: 176.478  Hydrophilic surface: 138.854
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.