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


PUBCHEM-ZINC03651547

 MMsINC code: MMs03034169
Type: Neutral
Formula: C12H19Cl2N5
SMILES:   Clc1nc(nc(Cl)n1)NC1CC(NC(C1)(C)C)(C)C
InChI:   InChI=1/C12H19Cl2N5/c1-11(2)5-7(6-12(3,4)19-11)15-10-17-8(13)16-9(14)18-10/h7,19H,5-6H2,1-4H3,(H,15,16,17,18)

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)=-28.9864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.225 g/mol  logS: -5.14862  SlogP: 2.8995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205453  Sterimol/B1: 2.6836  Sterimol/B2: 3.31848  Sterimol/B3: 5.45947
  Sterimol/B4: 5.82941  Sterimol/L: 14.2579 
 
 Surface and Volume Properties
  Accessible surface: 510.656  Positive charged surface: 266.085  Negative charged surface: 244.571  Volume: 275.25
  Hydrophobic surface: 359.435  Hydrophilic surface: 151.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03034170
PUBCHEM-ZINC03651547