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


NCID-ZINC04353473

 MMsINC code: MMs02383817
Type: Neutral
Formula: C5H4ClN5
SMILES:   Clc1nc(N)c2c([nH]nc2)n1
InChI:   InChI=1/C5H4ClN5/c6-5-9-3(7)2-1-8-11-4(2)10-5/h1H,(H3,7,8,9,10,11)

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)=16.7881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.575 g/mol  logS: -2.70313  SlogP: 0.5885  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.28203e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09806  Sterimol/B3: 2.52644
  Sterimol/B4: 7.15098  Sterimol/L: 8.66893 
 
 Surface and Volume Properties
  Accessible surface: 313.673  Positive charged surface: 168.374  Negative charged surface: 139.463  Volume: 131.625
  Hydrophobic surface: 138.985  Hydrophilic surface: 174.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.