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


ENAMINE-ZINC03111472

 MMsINC code: MMs01290538
Type: Neutral
Formula: C8H12N4
SMILES:   n1c(cc(nc1NNC=C)C)C
InChI:   InChI=1/C8H12N4/c1-4-9-12-8-10-6(2)5-7(3)11-8/h4-5,9H,1H2,2-3H3,(H,10,11,12)

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)=21.0105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.212 g/mol  logS: -1.09142  SlogP: 1.15344  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0150581  Sterimol/B1: 1.969  Sterimol/B2: 2.51206  Sterimol/B3: 2.513
  Sterimol/B4: 7.07766  Sterimol/L: 12.9588 
 
 Surface and Volume Properties
  Accessible surface: 398.539  Positive charged surface: 251.896  Negative charged surface: 146.643  Volume: 173.375
  Hydrophobic surface: 290.356  Hydrophilic surface: 108.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.