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


NCID-ZINC04429571

 MMsINC code: MMs02387560
Type: Neutral
Formula: C6H5ClN4
SMILES:   Clc1ncnc2[nH]c(nc12)C
InChI:   InChI=1/C6H5ClN4/c1-3-10-4-5(7)8-2-9-6(4)11-3/h2H,1H3,(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)=28.8444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.587 g/mol  logS: -2.50978  SlogP: 1.31472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177786  Sterimol/B1: 2.09755  Sterimol/B2: 2.51285  Sterimol/B3: 3.45652
  Sterimol/B4: 4.89536  Sterimol/L: 10.2093 
 
 Surface and Volume Properties
  Accessible surface: 329.74  Positive charged surface: 188.022  Negative charged surface: 141.717  Volume: 137.125
  Hydrophobic surface: 210.306  Hydrophilic surface: 119.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.