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


PUBCHEM-ZINC05550438

 MMsINC code: MMs03304433
Type: Neutral
Formula: C10H18ClN5
SMILES:   Clc1nc(nc(n1)NCC)NCCCCC
InChI:   InChI=1/C10H18ClN5/c1-3-5-6-7-13-10-15-8(11)14-9(16-10)12-4-2/h3-7H2,1-2H3,(H2,12,13,14,15,16)

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)=-66.7614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.742 g/mol  logS: -4.46926  SlogP: 2.5589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015519  Sterimol/B1: 2.3751  Sterimol/B2: 2.37648  Sterimol/B3: 3.0859
  Sterimol/B4: 5.89228  Sterimol/L: 18.1268 
 
 Surface and Volume Properties
  Accessible surface: 512.077  Positive charged surface: 354.826  Negative charged surface: 157.251  Volume: 239.625
  Hydrophobic surface: 362.318  Hydrophilic surface: 149.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.