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


PUBCHEM-ZINC05160136

 MMsINC code: MMs03215882
Type: Ionized
Formula: C8H19N5O2+2
SMILES:   O=C(NC(=O)C)C([NH3+])CCCNC(=[NH2+])N
InChI:   InChI=1/C8H17N5O2/c1-5(14)13-7(15)6(9)3-2-4-12-8(10)11/h6H,2-4,9H2,1H3,(H4,10,11,12)(H,13,14,15)/p+2/t6-/m1/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)=-42.3139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.273 g/mol  logS: -0.52444  SlogP: -4.2968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555728  Sterimol/B1: 2.12386  Sterimol/B2: 2.94295  Sterimol/B3: 3.43742
  Sterimol/B4: 6.48855  Sterimol/L: 14.9737 
 
 Surface and Volume Properties
  Accessible surface: 475.473  Positive charged surface: 369.438  Negative charged surface: 106.035  Volume: 213.125
  Hydrophobic surface: 178.878  Hydrophilic surface: 296.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  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:


MMs03215881
PUBCHEM-ZINC05160136