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


IBS-ZINC00492866

 MMsINC code: MMs01738779
Type: Neutral
Formula: C6H6N4O
SMILES:   O=C1NN=Cc2[nH]c(nc12)C
InChI:   InChI=1/C6H6N4O/c1-3-8-4-2-7-10-6(11)5(4)9-3/h2H,1H3,(H,8,9)(H,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)=50.1806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.141 g/mol  logS: -0.795  SlogP: -0.20458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168029  Sterimol/B1: 2.09762  Sterimol/B2: 2.51194  Sterimol/B3: 3.85355
  Sterimol/B4: 4.43283  Sterimol/L: 10.1853 
 
 Surface and Volume Properties
  Accessible surface: 314.252  Positive charged surface: 200.744  Negative charged surface: 113.508  Volume: 129
  Hydrophobic surface: 131.869  Hydrophilic surface: 182.383
 
 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:  
   

Ions/Tautomers related molecules: no related molecules available.