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


PUBCHEM-ZINC00967740

 MMsINC code: MMs02746058
Type: Neutral
Formula: C15H19Cl2N3O
SMILES:   Clc1cc(Cl)ccc1CC(n1ncnc1)C(O)C(C)(C)C
InChI:   InChI=1/C15H19Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-5,7-9,13-14,21H,6H2,1-3H3/t13-,14+/m1/s1

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)=92.1142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.243 g/mol  logS: -3.90532  SlogP: 3.87117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22941  Sterimol/B1: 3.96056  Sterimol/B2: 3.96107  Sterimol/B3: 4.10115
  Sterimol/B4: 5.4041  Sterimol/L: 14.0514 
 
 Surface and Volume Properties
  Accessible surface: 508.897  Positive charged surface: 266.257  Negative charged surface: 242.64  Volume: 297.375
  Hydrophobic surface: 392.454  Hydrophilic surface: 116.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.