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


PUBCHEM-ZINC00501475

 MMsINC code: MMs02693833
Type: Neutral
Formula: C12H12N2O3
SMILES:   O1CC(=O)\C(=C(/Nc2ccccc2N)\C)\C1=O
InChI:   InChI=1/C12H12N2O3/c1-7(11-10(15)6-17-12(11)16)14-9-5-3-2-4-8(9)13/h2-5,14H,6,13H2,1H3/b11-7-

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)=86.4932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.239 g/mol  logS: -2.3789  SlogP: 1.0806  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.120934  Sterimol/B1: 2.50517  Sterimol/B2: 2.78802  Sterimol/B3: 4.66448
  Sterimol/B4: 5.49561  Sterimol/L: 12.7503 
 
 Surface and Volume Properties
  Accessible surface: 422.133  Positive charged surface: 261.927  Negative charged surface: 160.206  Volume: 213.125
  Hydrophobic surface: 266.729  Hydrophilic surface: 155.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.