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


ENAMINE-ZINC04964565

 MMsINC code: MMs01570231
Type: Neutral
Formula: C17H13ClN3O3-
SMILES:   Clc1ccc(N\N=C\2/c3c(N(CC)C/2=O)cccc3)cc1C(=O)[O-]
InChI:   InChI=1/C17H14ClN3O3/c1-2-21-14-6-4-3-5-11(14)15(16(21)22)20-19-10-7-8-13(18)12(9-10)17(23)24/h3-9,19H,2H2,1H3,(H,23,24)/p-1/b20-15-

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)=80.9795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.762 g/mol  logS: -4.842  SlogP: 1.8862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179634  Sterimol/B1: 2.15046  Sterimol/B2: 2.35898  Sterimol/B3: 3.67517
  Sterimol/B4: 8.27412  Sterimol/L: 16.1829 
 
 Surface and Volume Properties
  Accessible surface: 574.033  Positive charged surface: 271.747  Negative charged surface: 302.286  Volume: 302.25
  Hydrophobic surface: 415.426  Hydrophilic surface: 158.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:  
   

Ions/Tautomers related molecules


MMs01570232
ENAMINE-ZINC04964565