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


APOLLO-ZINC00161144

 MMsINC code: MMs00046078
Type: Neutral
Formula: C11H8Cl3N3O2
SMILES:   Clc1n(cnc1Cl)COC(=O)Nc1ccc(Cl)cc1
InChI:   InChI=1/C11H8Cl3N3O2/c12-7-1-3-8(4-2-7)16-11(18)19-6-17-5-15-9(13)10(17)14/h1-5H,6H2,(H,16,18)

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)=29.9385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.563 g/mol  logS: -4.48725  SlogP: 4.3159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015133  Sterimol/B1: 2.097  Sterimol/B2: 3.26744  Sterimol/B3: 3.44356
  Sterimol/B4: 4.68334  Sterimol/L: 18.2049 
 
 Surface and Volume Properties
  Accessible surface: 512.216  Positive charged surface: 201.858  Negative charged surface: 310.357  Volume: 249.375
  Hydrophobic surface: 425.077  Hydrophilic surface: 87.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.