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


CHEMDIV-ZINC01655770

 MMsINC code: MMs00867440
Type: Tautomer
Formula: C6H5ClN4
SMILES:   Clc1cc(nc2[nH]cnc12)N
InChI:   InChI=1/C6H5ClN4/c7-3-1-4(8)11-6-5(3)9-2-10-6/h1-2H,(H3,8,9,10,11)

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)=17.6319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.587 g/mol  logS: -2.54993  SlogP: 1.1935  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.78037e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09776  Sterimol/B3: 4.37685
  Sterimol/B4: 4.37946  Sterimol/L: 10.3672 
 
 Surface and Volume Properties
  Accessible surface: 323.749  Positive charged surface: 199.231  Negative charged surface: 124.517  Volume: 139.125
  Hydrophobic surface: 180.884  Hydrophilic surface: 142.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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:  
   
Parent related molecule:


MMs00867439
CHEMDIV-ZINC01655770