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


SPECS-ZINC04568433

 MMsINC code: MMs03939343
Type: Neutral
Formula: C17H15Cl2N3O
SMILES:   Clc1cc(NC(=O)N\2CCC/C/2=N\c2ccc(Cl)cc2)ccc1
InChI:   InChI=1/C17H15Cl2N3O/c18-12-6-8-14(9-7-12)20-16-5-2-10-22(16)17(23)21-15-4-1-3-13(19)11-15/h1,3-4,6-9,11H,2,5,10H2,(H,21,23)/b20-16+

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)=48.5662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.233 g/mol  logS: -5.32925  SlogP: 5.3513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677085  Sterimol/B1: 2.81588  Sterimol/B2: 4.05984  Sterimol/B3: 5.58545
  Sterimol/B4: 5.72323  Sterimol/L: 16.2038 
 
 Surface and Volume Properties
  Accessible surface: 582.255  Positive charged surface: 283.783  Negative charged surface: 298.472  Volume: 308.75
  Hydrophobic surface: 542.426  Hydrophilic surface: 39.829
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.