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


CHEMBRIDGE-ZINC00483977

 MMsINC code: MMs00630045
Type: Neutral
Formula: C12H12N2O2
SMILES:   o1c(ccc1C)C(=O)NCc1ncccc1
InChI:   InChI=1/C12H12N2O2/c1-9-5-6-11(16-9)12(15)14-8-10-4-2-3-7-13-10/h2-7H,8H2,1H3,(H,14,15)

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)=31.7094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.24 g/mol  logS: -2.25865  SlogP: 2.17942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629075  Sterimol/B1: 2.20011  Sterimol/B2: 3.35183  Sterimol/B3: 3.84706
  Sterimol/B4: 6.64498  Sterimol/L: 13.8767 
 
 Surface and Volume Properties
  Accessible surface: 456.921  Positive charged surface: 284.672  Negative charged surface: 172.249  Volume: 210.875
  Hydrophobic surface: 380.566  Hydrophilic surface: 76.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.