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


KEYORGANICS-ZINC03125685

 MMsINC code: MMs02112862
Type: Neutral
Formula: C12H12N2O3
SMILES:   OC1CC2N(C1)C(=O)N(C2=O)c1ccccc1
InChI:   InChI=1/C12H12N2O3/c15-9-6-10-11(16)14(12(17)13(10)7-9)8-4-2-1-3-5-8/h1-5,9-10,15H,6-7H2/t9-,10+/m0/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)=77.2195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.239 g/mol  logS: -1.90043  SlogP: 0.5884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358046  Sterimol/B1: 2.85472  Sterimol/B2: 3.23211  Sterimol/B3: 3.89943
  Sterimol/B4: 4.08876  Sterimol/L: 14.018 
 
 Surface and Volume Properties
  Accessible surface: 419.814  Positive charged surface: 262.18  Negative charged surface: 157.634  Volume: 209
  Hydrophobic surface: 300.928  Hydrophilic surface: 118.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.