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


PUBCHEM-ZINC06426070

 MMsINC code: MMs03725606
Type: Neutral
Formula: C8H10N6
SMILES:   [nH]1ncc-2ncnc-2c1\N=C\N(C)C
InChI:   InChI=1/C8H10N6/c1-14(2)5-11-8-7-6(3-12-13-8)9-4-10-7/h3-5,13H,1-2H3/b11-5+

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)=88.085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.21 g/mol  logS: -0.93767  SlogP: 0.5259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017519  Sterimol/B1: 2.34571  Sterimol/B2: 2.40693  Sterimol/B3: 2.93879
  Sterimol/B4: 6.2255  Sterimol/L: 11.9849 
 
 Surface and Volume Properties
  Accessible surface: 390.81  Positive charged surface: 312.788  Negative charged surface: 78.0215  Volume: 178.375
  Hydrophobic surface: 261.747  Hydrophilic surface: 129.063
 
 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.