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


ASINEX-ZINC03647889

 MMsINC code: MMs00289471
Type: Neutral
Formula: C11H14N2O3
SMILES:   OC(=O)CCC(=O)NCCc1ccncc1
InChI:   InChI=1/C11H14N2O3/c14-10(1-2-11(15)16)13-8-5-9-3-6-12-7-4-9/h3-4,6-7H,1-2,5,8H2,(H,13,14)(H,15,16)

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)=16.6368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.244 g/mol  logS: -0.09402  SlogP: 0.60507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492805  Sterimol/B1: 2.43114  Sterimol/B2: 3.04865  Sterimol/B3: 3.24921
  Sterimol/B4: 4.81346  Sterimol/L: 16.2771 
 
 Surface and Volume Properties
  Accessible surface: 458.616  Positive charged surface: 327.592  Negative charged surface: 131.024  Volume: 213.875
  Hydrophobic surface: 296.119  Hydrophilic surface: 162.497
 
 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


MMs00289472
ASINEX-ZINC03647889