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


MDPI-ZINC04261465

 MMsINC code: MMs02184736
Type: Tautomer
Formula: C14H16N2O3
SMILES:   OC=1c2c(N(C)C(=O)C=1/C(=N/CCO)/C)cccc2
InChI:   InChI=1/C14H16N2O3/c1-9(15-7-8-17)12-13(18)10-5-3-4-6-11(10)16(2)14(12)19/h3-6,17-18H,7-8H2,1-2H3/b15-9-

Download   format file 
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)=79.1075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.293 g/mol  logS: -2.02381  SlogP: 1.3853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.257028  Sterimol/B1: 2.12829  Sterimol/B2: 4.44849  Sterimol/B3: 5.02475
  Sterimol/B4: 7.04181  Sterimol/L: 13.3095 
 
 Surface and Volume Properties
  Accessible surface: 476.607  Positive charged surface: 329.514  Negative charged surface: 147.093  Volume: 249
  Hydrophobic surface: 366.907  Hydrophilic surface: 109.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:  
   
Parent related molecule:


MMs02184735
MDPI-ZINC04261465