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


KEYORGANICS-ZINC00083733

 MMsINC code: MMs02092454
Type: Neutral
Formula: C13H14N2O2
SMILES:   O1C(=N\C(=C(/N(C)C)\C)\C1=O)c1ccccc1
InChI:   InChI=1/C13H14N2O2/c1-9(15(2)3)11-13(16)17-12(14-11)10-7-5-4-6-8-10/h4-8H,1-3H3/b11-9+

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)=81.4011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.267 g/mol  logS: -3.25991  SlogP: 1.7831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525796  Sterimol/B1: 1.969  Sterimol/B2: 3.42561  Sterimol/B3: 3.66943
  Sterimol/B4: 6.18204  Sterimol/L: 14.3435 
 
 Surface and Volume Properties
  Accessible surface: 459.027  Positive charged surface: 314.89  Negative charged surface: 144.137  Volume: 230.875
  Hydrophobic surface: 397.962  Hydrophilic surface: 61.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.