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


NCID-ZINC01763194

 MMsINC code: MMs02368402
Type: Neutral
Formula: C8H12N2O2
SMILES:   O=C(NCC)C#CC(=O)NCC
InChI:   InChI=1/C8H12N2O2/c1-3-9-7(11)5-6-8(12)10-4-2/h3-4H2,1-2H3,(H,9,11)(H,10,12)

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)=-17.789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.196 g/mol  logS: -1.51834  SlogP: -0.737992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182501  Sterimol/B1: 1.99887  Sterimol/B2: 2.37481  Sterimol/B3: 2.37593
  Sterimol/B4: 5.40867  Sterimol/L: 14.485 
 
 Surface and Volume Properties
  Accessible surface: 411.898  Positive charged surface: 262.531  Negative charged surface: 149.367  Volume: 171.875
  Hydrophobic surface: 247.243  Hydrophilic surface: 164.655
 
 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: no related molecules available.