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


ASINEX-ZINC03668827

 MMsINC code: MMs00289716
Type: Neutral
Formula: C10H12N2O3
SMILES:   OC(=O)CCCNC(=O)c1cccnc1
InChI:   InChI=1/C10H12N2O3/c13-9(14)4-2-6-12-10(15)8-3-1-5-11-7-8/h1,3,5,7H,2,4,6H2,(H,12,15)(H,13,14)

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)=21.5895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.217 g/mol  logS: -0.3524  SlogP: 0.6762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129915  Sterimol/B1: 2.37493  Sterimol/B2: 2.37656  Sterimol/B3: 3.57228
  Sterimol/B4: 3.92877  Sterimol/L: 15.3898 
 
 Surface and Volume Properties
  Accessible surface: 430.604  Positive charged surface: 293.94  Negative charged surface: 136.664  Volume: 193.75
  Hydrophobic surface: 270.907  Hydrophilic surface: 159.697
 
 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


MMs00289717
ASINEX-ZINC03668827