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


ENAMINE-ZINC00134530

 MMsINC code: MMs01225032
Type: Neutral
Formula: C10H12N2O2
SMILES:   O=C1NC2=C(C=C1)\C(=N\OC)\CCC2
InChI:   InChI=1/C10H12N2O2/c1-14-12-9-4-2-3-8-7(9)5-6-10(13)11-8/h5-6H,2-4H2,1H3,(H,11,13)/b12-9+

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)=37.5483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.218 g/mol  logS: -1.67208  SlogP: 1.1128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477815  Sterimol/B1: 2.8293  Sterimol/B2: 3.09285  Sterimol/B3: 4.11529
  Sterimol/B4: 5.74475  Sterimol/L: 12.5608 
 
 Surface and Volume Properties
  Accessible surface: 396.469  Positive charged surface: 283.037  Negative charged surface: 113.432  Volume: 183.625
  Hydrophobic surface: 305.687  Hydrophilic surface: 90.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.