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


CHEMBRIDGE-ZINC00617498

 MMsINC code: MMs00634950
Type: Neutral
Formula: C12H12N2O2
SMILES:   OC(=O)c1c[nH]nc1-c1ccc(cc1C)C
InChI:   InChI=1/C12H12N2O2/c1-7-3-4-9(8(2)5-7)11-10(12(15)16)6-13-14-11/h3-6H,1-2H3,(H,13,14)(H,15,16)

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)=43.3374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.24 g/mol  logS: -3.13334  SlogP: 2.39174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080727  Sterimol/B1: 2.89864  Sterimol/B2: 3.02715  Sterimol/B3: 3.96624
  Sterimol/B4: 5.28501  Sterimol/L: 12.4306 
 
 Surface and Volume Properties
  Accessible surface: 422.976  Positive charged surface: 255.217  Negative charged surface: 167.758  Volume: 207.375
  Hydrophobic surface: 259.431  Hydrophilic surface: 163.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00634951
CHEMBRIDGE-ZINC00617498