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


IFLAB-ZINC05255879

 MMsINC code: MMs02085641
Type: Neutral
Formula: C13H16Cl2N6
SMILES:   Clc1ccc(Cl)cc1Nc1nc(nc(n1)NCC)NCC
InChI:   InChI=1/C13H16Cl2N6/c1-3-16-11-19-12(17-4-2)21-13(20-11)18-10-7-8(14)5-6-9(10)15/h5-7H,3-4H2,1-2H3,(H3,16,17,18,19,20,21)

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)=-38.4583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.219 g/mol  logS: -5.59166  SlogP: 3.7856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035689  Sterimol/B1: 2.0438  Sterimol/B2: 3.04686  Sterimol/B3: 3.99457
  Sterimol/B4: 10.4779  Sterimol/L: 15.0312 
 
 Surface and Volume Properties
  Accessible surface: 554.088  Positive charged surface: 328.249  Negative charged surface: 225.84  Volume: 289.25
  Hydrophobic surface: 391.65  Hydrophilic surface: 162.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.