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


PUBCHEM-ZINC06031693

 MMsINC code: MMs03504304
Type: Neutral
Formula: C8H12N4
SMILES:   n1c2NC(C)C(Nc2cnc1)C
InChI:   InChI=1/C8H12N4/c1-5-6(2)12-8-7(11-5)3-9-4-10-8/h3-6,11H,1-2H3,(H,9,10,12)/t5-,6+/m1/s1

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)=65.7628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.212 g/mol  logS: -0.99518  SlogP: 1.091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15195  Sterimol/B1: 3.01221  Sterimol/B2: 3.05528  Sterimol/B3: 3.45441
  Sterimol/B4: 4.70862  Sterimol/L: 10.9578 
 
 Surface and Volume Properties
  Accessible surface: 350.029  Positive charged surface: 277.307  Negative charged surface: 72.7212  Volume: 163.875
  Hydrophobic surface: 195.258  Hydrophilic surface: 154.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.