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


PUBCHEM-ZINC03647964

 MMsINC code: MMs03033353
Type: Ionized
Formula: C8H21N3O2+2
SMILES:   O=C([O-])C([NH3+])CCC[NH2+]CCC[NH3+]
InChI:   InChI=1/C8H19N3O2/c9-4-2-6-11-5-1-3-7(10)8(12)13/h7,11H,1-6,9-10H2,(H,12,13)/p+2/t7-/m0/s1

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)=26.2254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.275 g/mol  logS: 0.47137  SlogP: -4.6776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366287  Sterimol/B1: 2.78461  Sterimol/B2: 3.05609  Sterimol/B3: 3.3205
  Sterimol/B4: 3.98778  Sterimol/L: 16.0657 
 
 Surface and Volume Properties
  Accessible surface: 449.713  Positive charged surface: 376.698  Negative charged surface: 73.0149  Volume: 201.25
  Hydrophobic surface: 194.811  Hydrophilic surface: 254.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 3
  Chiral centers: 1
 
 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:


MMs03033352
PUBCHEM-ZINC03647964