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


NCID-ZINC01718453

 MMsINC code: MMs02343807
Type: Tautomer
Formula: C12H20N6
SMILES:   n1cnc2n(ncc2c1NCCN(CC)CC)C
InChI:   InChI=1/C12H20N6/c1-4-18(5-2)7-6-13-11-10-8-16-17(3)12(10)15-9-14-11/h8-9H,4-7H2,1-3H3,(H,13,14,15)

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)=46.4994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.334 g/mol  logS: -1.889  SlogP: 1.4762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441495  Sterimol/B1: 2.22285  Sterimol/B2: 2.42479  Sterimol/B3: 4.46854
  Sterimol/B4: 6.55051  Sterimol/L: 15.6837 
 
 Surface and Volume Properties
  Accessible surface: 514.886  Positive charged surface: 426.101  Negative charged surface: 83.2969  Volume: 255.125
  Hydrophobic surface: 376.141  Hydrophilic surface: 138.745
 
 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:  
   
Parent related molecule:


MMs02343806
NCID-ZINC01718453