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


ASINEX-ZINC00259216

 MMsINC code: MMs00101447
Type: Neutral
Formula: C15H15NO2
SMILES:   OC(=O)c1n(C=C)c(cc1)-c1ccc(cc1)CC
InChI:   InChI=1/C15H15NO2/c1-3-11-5-7-12(8-6-11)13-9-10-14(15(17)18)16(13)4-2/h4-10H,2-3H2,1H3,(H,17,18)

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)=62.4017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.29 g/mol  logS: -3.49173  SlogP: 3.51617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036049  Sterimol/B1: 2.16111  Sterimol/B2: 3.67306  Sterimol/B3: 4.18859
  Sterimol/B4: 5.15931  Sterimol/L: 14.9804 
 
 Surface and Volume Properties
  Accessible surface: 471.703  Positive charged surface: 271.867  Negative charged surface: 199.836  Volume: 243.5
  Hydrophobic surface: 331.032  Hydrophilic surface: 140.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00101448
ASINEX-ZINC00259216