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


PUBCHEM-ZINC06030190

 MMsINC code: MMs03502643
Type: Neutral
Formula: C5H12N2O2
SMILES:   OC(=O)C(N)C(NC)C
InChI:   InChI=1/C5H12N2O2/c1-3(7-2)4(6)5(8)9/h3-4,7H,6H2,1-2H3,(H,8,9)/t3-,4+/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)=35.1994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.163 g/mol  logS: 0.62811  SlogP: -0.9938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151889  Sterimol/B1: 2.10166  Sterimol/B2: 2.76366  Sterimol/B3: 3.15705
  Sterimol/B4: 5.76705  Sterimol/L: 10.0569 
 
 Surface and Volume Properties
  Accessible surface: 313.123  Positive charged surface: 231.881  Negative charged surface: 81.2418  Volume: 130.875
  Hydrophobic surface: 142.518  Hydrophilic surface: 170.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules: no related molecules available.