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


CHEMBRIDGE-ZINC00442635

 MMsINC code: MMs00616515
Type: Neutral
Formula: C11H10N2O2
SMILES:   o1c(ccc1C)C(=O)Nc1cccnc1
InChI:   InChI=1/C11H10N2O2/c1-8-4-5-10(15-8)11(14)13-9-3-2-6-12-7-9/h2-7H,1H3,(H,13,14)

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)=52.7891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.213 g/mol  logS: -2.16169  SlogP: 2.23532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163919  Sterimol/B1: 2.28371  Sterimol/B2: 2.71818  Sterimol/B3: 2.76886
  Sterimol/B4: 5.27686  Sterimol/L: 14.397 
 
 Surface and Volume Properties
  Accessible surface: 417.656  Positive charged surface: 269.652  Negative charged surface: 148.004  Volume: 191.875
  Hydrophobic surface: 348.969  Hydrophilic surface: 68.687
 
 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.