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


NCID-ZINC04430278

 MMsINC code: MMs02388162
Type: Tautomer
Formula: C5H3ClN4
SMILES:   Clc1[nH]c2ncncc2n1
InChI:   InChI=1/C5H3ClN4/c6-5-9-3-1-7-2-8-4(3)10-5/h1-2H,(H,7,8,9,10)

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)=23.008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.56 g/mol  logS: -2.80797  SlogP: 1.0063  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.44743e-07  Sterimol/B1: 2.09731  Sterimol/B2: 2.09808  Sterimol/B3: 2.55848
  Sterimol/B4: 4.56981  Sterimol/L: 10.4542 
 
 Surface and Volume Properties
  Accessible surface: 295.198  Positive charged surface: 170.616  Negative charged surface: 124.582  Volume: 123.125
  Hydrophobic surface: 164.535  Hydrophilic surface: 130.663
 
 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:  
   
Parent related molecule:


MMs02388161
NCID-ZINC04430278