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


NCID-ZINC01679212

 MMsINC code: MMs02313833
Type: Neutral
Formula: C5H12N2O2
SMILES:   O(CC)C(=O)NCCN
InChI:   InChI=1/C5H12N2O2/c1-2-9-5(8)7-4-3-6/h2-4,6H2,1H3,(H,7,8)

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)=-8.54638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.163 g/mol  logS: 0.1415  SlogP: -0.3088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325512  Sterimol/B1: 2.2365  Sterimol/B2: 2.41518  Sterimol/B3: 2.58079
  Sterimol/B4: 3.79874  Sterimol/L: 12.9624 
 
 Surface and Volume Properties
  Accessible surface: 346.124  Positive charged surface: 276.454  Negative charged surface: 69.6702  Volume: 135.375
  Hydrophobic surface: 189.578  Hydrophilic surface: 156.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02313834
NCID-ZINC01679212