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


PUBCHEM-ZINC06486892

 MMsINC code: MMs03761704
Type: Neutral
Formula: C8H17N3O3
SMILES:   OCC(NC(=O)C(N)C)CC(N)C=O
InChI:   InChI=1/C8H17N3O3/c1-5(9)8(14)11-7(4-13)2-6(10)3-12/h3,5-7,13H,2,4,9-10H2,1H3,(H,11,14)/t5-,6-,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)=56.2742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.242 g/mol  logS: 0.49518  SlogP: -2.273  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.132426  Sterimol/B1: 2.68925  Sterimol/B2: 3.38179  Sterimol/B3: 3.61002
  Sterimol/B4: 6.13692  Sterimol/L: 11.7351 
 
 Surface and Volume Properties
  Accessible surface: 401.626  Positive charged surface: 293.644  Negative charged surface: 107.982  Volume: 196.125
  Hydrophobic surface: 169.885  Hydrophilic surface: 231.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03761705
PUBCHEM-ZINC06486892