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


PUBCHEM-ZINC06017356

 MMsINC code: MMs03493386
Type: Neutral
Formula: C12H14N4
SMILES:   [nH]1c2c(nc1NNC=1CCCC=1)cccc2
InChI:   InChI=1/C12H14N4/c1-2-6-9(5-1)15-16-12-13-10-7-3-4-8-11(10)14-12/h3-5,7-8,15H,1-2,6H2,(H2,13,14,16)

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)=35.1943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.272 g/mol  logS: -2.40432  SlogP: 2.5472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01144  Sterimol/B1: 2.64887  Sterimol/B2: 2.82724  Sterimol/B3: 3.45957
  Sterimol/B4: 4.36117  Sterimol/L: 15.367 
 
 Surface and Volume Properties
  Accessible surface: 457.047  Positive charged surface: 294.056  Negative charged surface: 162.99  Volume: 214.625
  Hydrophobic surface: 347.285  Hydrophilic surface: 109.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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.