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


NCID-ZINC01622168

 MMsINC code: MMs02269984
Type: Tautomer
Formula: C7H10N6
SMILES:   [nH]1c2ncnc(NC)c2nc1NC
InChI:   InChI=1/C7H10N6/c1-8-5-4-6(11-3-10-5)13-7(9-2)12-4/h3H,1-2H3,(H3,8,9,10,11,12,13)

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)=17.484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.199 g/mol  logS: -1.97786  SlogP: 0.4363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015173  Sterimol/B1: 2.37499  Sterimol/B2: 2.37567  Sterimol/B3: 2.50344
  Sterimol/B4: 5.86999  Sterimol/L: 12.4658 
 
 Surface and Volume Properties
  Accessible surface: 373.584  Positive charged surface: 333.378  Negative charged surface: 40.2057  Volume: 167.25
  Hydrophobic surface: 209.683  Hydrophilic surface: 163.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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:


MMs02269983
NCID-ZINC01622168