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


PUBCHEM-ZINC05012661

 MMsINC code: MMs03189445
Type: Neutral
Formula: C8H10N6
SMILES:   [nH]1c2c(ncnc2\N=C\N(C)C)nc1
InChI:   InChI=1/C8H10N6/c1-14(2)5-13-8-6-7(10-3-9-6)11-4-12-8/h3-5H,1-2H3,(H,9,10,11,12)/b13-5+

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)=-2.49788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.21 g/mol  logS: -1.87035  SlogP: 0.5743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01536  Sterimol/B1: 2.37561  Sterimol/B2: 2.42118  Sterimol/B3: 2.51314
  Sterimol/B4: 6.61949  Sterimol/L: 12.3078 
 
 Surface and Volume Properties
  Accessible surface: 394.738  Positive charged surface: 340.56  Negative charged surface: 54.1784  Volume: 179.125
  Hydrophobic surface: 252.762  Hydrophilic surface: 141.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.