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


PUBCHEM-ZINC05829633

 MMsINC code: MMs03404687
Type: Neutral
Formula: C4H10N2O2
SMILES:   OCC(N)CC(=O)N
InChI:   InChI=1/C4H10N2O2/c5-3(2-7)1-4(6)8/h3,7H,1-2,5H2,(H2,6,8)/t3-/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)=14.986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.136 g/mol  logS: 0.76016  SlogP: -1.8186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107915  Sterimol/B1: 2.57925  Sterimol/B2: 2.58254  Sterimol/B3: 2.9984
  Sterimol/B4: 4.03309  Sterimol/L: 10.326 
 
 Surface and Volume Properties
  Accessible surface: 298.92  Positive charged surface: 231.345  Negative charged surface: 67.5752  Volume: 113.25
  Hydrophobic surface: 92.2379  Hydrophilic surface: 206.6821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs03404688
PUBCHEM-ZINC05829633