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


IFLAB-ZINC05255978

 MMsINC code: MMs02085705
Type: Neutral
Formula: C10H18N6
SMILES:   n1c(nc(nc1NCC)NCC)NCC=C
InChI:   InChI=1/C10H18N6/c1-4-7-13-10-15-8(11-5-2)14-9(16-10)12-6-3/h4H,1,5-7H2,2-3H3,(H3,11,12,13,14,15,16)

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)=-80.4911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.296 g/mol  logS: -2.79545  SlogP: 1.3331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348804  Sterimol/B1: 2.08202  Sterimol/B2: 2.64441  Sterimol/B3: 2.77504
  Sterimol/B4: 10.5737  Sterimol/L: 13.4488 
 
 Surface and Volume Properties
  Accessible surface: 504.072  Positive charged surface: 383.231  Negative charged surface: 120.841  Volume: 232
  Hydrophobic surface: 270.468  Hydrophilic surface: 233.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.