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


AURORAFEINCHEMIE-ZINC06667120

 MMsINC code: MMs00479580
Type: Neutral
Formula: C12H14N2O3
SMILES:   O=C1NC2=C(C=C1C(=O)N)C(=O)CC(C2)(C)C
InChI:   InChI=1/C12H14N2O3/c1-12(2)4-8-6(9(15)5-12)3-7(10(13)16)11(17)14-8/h3H,4-5H2,1-2H3,(H2,13,16)(H,14,17)

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)=39.2405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.255 g/mol  logS: -2.76312  SlogP: 0.1711  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.082454  Sterimol/B1: 3.03999  Sterimol/B2: 3.21169  Sterimol/B3: 3.78893
  Sterimol/B4: 5.21488  Sterimol/L: 13.2777 
 
 Surface and Volume Properties
  Accessible surface: 417.368  Positive charged surface: 254.32  Negative charged surface: 163.048  Volume: 212.75
  Hydrophobic surface: 183  Hydrophilic surface: 234.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.