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


PUBCHEM-ZINC05698908

 MMsINC code: MMs03352262
Type: Ionized
Formula: C9H21N4O4+
SMILES:   OC(CC([NH3+])CC(=O)NN(CC(=O)[O-])C)C[NH3+]
InChI:   InChI=1/C9H20N4O4/c1-13(5-9(16)17)12-8(15)3-6(11)2-7(14)4-10/h6-7,14H,2-5,10-11H2,1H3,(H,12,15)(H,16,17)/p+1/t6-,7-/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)=48.1704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.291 g/mol  logS: 0.99264  SlogP: -5.3072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486911  Sterimol/B1: 2.33407  Sterimol/B2: 3.15137  Sterimol/B3: 3.28248
  Sterimol/B4: 6.38877  Sterimol/L: 15.1682 
 
 Surface and Volume Properties
  Accessible surface: 488.339  Positive charged surface: 390.825  Negative charged surface: 97.5142  Volume: 235.875
  Hydrophobic surface: 219.136  Hydrophilic surface: 269.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 2
  Chiral centers: 2
 
 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:


MMs03352261
PUBCHEM-ZINC05698908