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


NCID-ZINC01671941

 MMsINC code: MMs02308045
Type: Neutral
Formula: C6H8N6
SMILES:   n1cnc2n(nnc2c1NC)C
InChI:   InChI=1/C6H8N6/c1-7-5-4-6(9-3-8-5)12(2)11-10-4/h3H,1-2H3,(H,7,8,9)

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)=31.449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.172 g/mol  logS: -0.82575  SlogP: 0.1592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211857  Sterimol/B1: 2.37504  Sterimol/B2: 2.51176  Sterimol/B3: 3.60505
  Sterimol/B4: 4.82971  Sterimol/L: 11.7029 
 
 Surface and Volume Properties
  Accessible surface: 345.922  Positive charged surface: 277.399  Negative charged surface: 68.5226  Volume: 148.5
  Hydrophobic surface: 207.365  Hydrophilic surface: 138.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.