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


ASINEX-ZINC00148570

 MMsINC code: MMs00082609
Type: Neutral
Formula: C12H12N2O3
SMILES:   OC(=O)CCC(=O)Nc1ccc(cc1)CC#N
InChI:   InChI=1/C12H12N2O3/c13-8-7-9-1-3-10(4-2-9)14-11(15)5-6-12(16)17/h1-4H,5-7H2,(H,14,15)(H,16,17)

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)=34.3989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.239 g/mol  logS: -1.75905  SlogP: 1.55595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292675  Sterimol/B1: 2.52208  Sterimol/B2: 2.89449  Sterimol/B3: 3.70699
  Sterimol/B4: 5.18158  Sterimol/L: 16.5931 
 
 Surface and Volume Properties
  Accessible surface: 467.313  Positive charged surface: 280.614  Negative charged surface: 186.7  Volume: 217.875
  Hydrophobic surface: 248.262  Hydrophilic surface: 219.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00082610
ASINEX-ZINC00148570