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


NCID-ZINC01561153

 MMsINC code: MMs02223379
Type: Neutral
Formula: C4H5ClN4
SMILES:   Clc1nccnc1NN
InChI:   InChI=1/C4H5ClN4/c5-3-4(9-6)8-2-1-7-3/h1-2H,6H2,(H,8,9)

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)=71.9322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.565 g/mol  logS: 0.07378  SlogP: 0.4156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00789238  Sterimol/B1: 2.11962  Sterimol/B2: 2.1911  Sterimol/B3: 2.45804
  Sterimol/B4: 6.05337  Sterimol/L: 9.68007 
 
 Surface and Volume Properties
  Accessible surface: 293.127  Positive charged surface: 183.196  Negative charged surface: 109.931  Volume: 118.625
  Hydrophobic surface: 163.917  Hydrophilic surface: 129.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.