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


CHEMBLOCK-ZINC01440039

 MMsINC code: MMs00526218
Type: Neutral
Formula: C19H16ClN3O4
SMILES:   Clc1cc(N2C(=O)C(N3CCN(CC3)C(=O)c3occc3)=CC2=O)ccc1
InChI:   InChI=1/C19H16ClN3O4/c20-13-3-1-4-14(11-13)23-17(24)12-15(18(23)25)21-6-8-22(9-7-21)19(26)16-5-2-10-27-16/h1-5,10-12H,6-9H2

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)=119.601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.807 g/mol  logS: -4.95557  SlogP: 2.1481  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0142373  Sterimol/B1: 2.8441  Sterimol/B2: 3.27236  Sterimol/B3: 3.78481
  Sterimol/B4: 6.02266  Sterimol/L: 19.4303 
 
 Surface and Volume Properties
  Accessible surface: 598.621  Positive charged surface: 314.485  Negative charged surface: 284.136  Volume: 336.375
  Hydrophobic surface: 487.108  Hydrophilic surface: 111.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.