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


ASINEX-ZINC01985770

 MMsINC code: MMs00260336
Type: Neutral
Formula: C11H12N2O3
SMILES:   O=C1N(CC(C1)C(O)=O)Cc1cccnc1
InChI:   InChI=1/C11H12N2O3/c14-10-4-9(11(15)16)7-13(10)6-8-2-1-3-12-5-8/h1-3,5,9H,4,6-7H2,(H,15,16)/t9-/m1/s1

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)=14.8847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.228 g/mol  logS: 0.05004  SlogP: 0.7811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251117  Sterimol/B1: 2.77326  Sterimol/B2: 4.26494  Sterimol/B3: 4.55628
  Sterimol/B4: 4.84217  Sterimol/L: 10.8713 
 
 Surface and Volume Properties
  Accessible surface: 404.511  Positive charged surface: 286.583  Negative charged surface: 117.928  Volume: 202.25
  Hydrophobic surface: 267.327  Hydrophilic surface: 137.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00260337
ASINEX-ZINC01985770