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


NCID-ZINC01595896

 MMsINC code: MMs02250089
Type: Tautomer
Formula: C6H6ClN5
SMILES:   Clc1[nH]c2ncnc(NC)c2n1
InChI:   InChI=1/C6H6ClN5/c1-8-4-3-5(10-2-9-4)12-6(7)11-3/h2H,1H3,(H2,8,9,10,11,12)

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)=22.1152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.602 g/mol  logS: -2.91569  SlogP: 1.048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155743  Sterimol/B1: 2.37506  Sterimol/B2: 2.37533  Sterimol/B3: 3.84688
  Sterimol/B4: 5.37405  Sterimol/L: 11.126 
 
 Surface and Volume Properties
  Accessible surface: 356.166  Positive charged surface: 240.191  Negative charged surface: 115.975  Volume: 152.375
  Hydrophobic surface: 205.233  Hydrophilic surface: 150.933
 
 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:  
   
Parent related molecule:


MMs02250088
NCID-ZINC01595896