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


IBS-ZINC03984770

MMsINC code: MMs01873032

Type: Neutral
Formula: C13H14N2O2
SMILES:   O1C(=NC(\C=N\C(C)C)C1=O)c1ccccc1
InChI:   InChI=1/C13H14N2O2/c1-9(2)14-8-11-13(16)17-12(15-11)10-6-4-3-5-7-10/h3-9,11H,1-2H3/b14-8+/t11-/m1/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)=52.128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.267 g/mol  logS: -3.49948  SlogP: 1.8378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105359  Sterimol/B1: 2.21566  Sterimol/B2: 2.98957  Sterimol/B3: 4.96773
  Sterimol/B4: 6.78981  Sterimol/L: 13.5682 
 
 Surface and Volume Properties
  Accessible surface: 482.519  Positive charged surface: 298.846  Negative charged surface: 183.673  Volume: 227.375
  Hydrophobic surface: 351.634  Hydrophilic surface: 130.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.