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


IBS-ZINC01900163

 MMsINC code: MMs01780195
Type: Tautomer
Formula: C10H24N4+2
SMILES:   [NH+](=C/CC(C)C)/CCCCNC(=[NH2+])N
InChI:   InChI=1/C10H22N4/c1-9(2)5-8-13-6-3-4-7-14-10(11)12/h8-9H,3-7H2,1-2H3,(H4,11,12,14)/p+2/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)=-46.1624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.33 g/mol  logS: -1.63273  SlogP: -2.3725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459284  Sterimol/B1: 2.24065  Sterimol/B2: 2.81743  Sterimol/B3: 4.54142
  Sterimol/B4: 4.84612  Sterimol/L: 16.3448 
 
 Surface and Volume Properties
  Accessible surface: 498.905  Positive charged surface: 426.095  Negative charged surface: 72.8103  Volume: 232.875
  Hydrophobic surface: 278.143  Hydrophilic surface: 220.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  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:


MMs01780194
IBS-ZINC01900163