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


IBS-ZINC00502534

 MMsINC code: MMs01741881
Type: Neutral
Formula: C11H12N2O2
SMILES:   O(C(=O)C(n1c2c(nc1)cccc2)C)C
InChI:   InChI=1/C11H12N2O2/c1-8(11(14)15-2)13-7-12-9-5-3-4-6-10(9)13/h3-8H,1-2H3/t8-/m0/s1

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)=31.4042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.229 g/mol  logS: -2.43397  SlogP: 1.8658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154856  Sterimol/B1: 2.24267  Sterimol/B2: 3.1674  Sterimol/B3: 4.68047
  Sterimol/B4: 5.24945  Sterimol/L: 13.3043 
 
 Surface and Volume Properties
  Accessible surface: 414.187  Positive charged surface: 275.344  Negative charged surface: 138.843  Volume: 198.25
  Hydrophobic surface: 334.889  Hydrophilic surface: 79.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.