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


ENAMINE-ZINC05417309

 MMsINC code: MMs01610729
Type: Neutral
Formula: C12H20N4
SMILES:   n1c(cc(nc1N\N=C\C(CC)CC)C)C
InChI:   InChI=1/C12H20N4/c1-5-11(6-2)8-13-16-12-14-9(3)7-10(4)15-12/h7-8,11H,5-6H2,1-4H3,(H,14,15,16)/b13-8+

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)=27.9076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.32 g/mol  logS: -2.81173  SlogP: 2.92734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160628  Sterimol/B1: 2.38365  Sterimol/B2: 4.42198  Sterimol/B3: 4.59162
  Sterimol/B4: 7.35022  Sterimol/L: 13.808 
 
 Surface and Volume Properties
  Accessible surface: 512.269  Positive charged surface: 372.558  Negative charged surface: 139.711  Volume: 241.75
  Hydrophobic surface: 413.026  Hydrophilic surface: 99.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.