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


CHEMBRIDGE-ZINC01610381

 MMsINC code: MMs00694775
Type: Neutral
Formula: C12H11NO2
SMILES:   OC(=O)c1c2c(nc(C)c1C)cccc2
InChI:   InChI=1/C12H11NO2/c1-7-8(2)13-10-6-4-3-5-9(10)11(7)12(14)15/h3-6H,1-2H3,(H,14,15)

Download   format file 
Drug Similarity  |  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)=51.5788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.225 g/mol  logS: -2.41668  SlogP: 2.54984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424106  Sterimol/B1: 2.83561  Sterimol/B2: 2.90097  Sterimol/B3: 4.63827
  Sterimol/B4: 5.31892  Sterimol/L: 10.8339 
 
 Surface and Volume Properties
  Accessible surface: 395.568  Positive charged surface: 219.125  Negative charged surface: 171.407  Volume: 195
  Hydrophobic surface: 296.052  Hydrophilic surface: 99.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00694776
CHEMBRIDGE-ZINC01610381