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


ASINEX-ZINC04520358

 MMsINC code: MMs00348188
Type: Ionized
Formula: C11H11N2O3-
SMILES:   O=C1N(c2c(CN1C)cccc2)CC(=O)[O-]
InChI:   InChI=1/C11H12N2O3/c1-12-6-8-4-2-3-5-9(8)13(11(12)16)7-10(14)15/h2-5H,6-7H2,1H3,(H,14,15)/p-1

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)=29.9269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.22 g/mol  logS: -1.5949  SlogP: 0.0747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0829391  Sterimol/B1: 2.67901  Sterimol/B2: 3.80518  Sterimol/B3: 4.6445
  Sterimol/B4: 5.39144  Sterimol/L: 10.9678 
 
 Surface and Volume Properties
  Accessible surface: 401.866  Positive charged surface: 246.485  Negative charged surface: 155.38  Volume: 201.625
  Hydrophobic surface: 281.56  Hydrophilic surface: 120.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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:  
   
Parent related molecule:


MMs00348187
ASINEX-ZINC04520358