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


ASINEX-ZINC04838537

 MMsINC code: MMs00376724
Type: Neutral
Formula: C11H18ClN5
SMILES:   Clc1nc(nc(n1)NCCC)NC1CCCC1
InChI:   InChI=1/C11H18ClN5/c1-2-7-13-10-15-9(12)16-11(17-10)14-8-5-3-4-6-8/h8H,2-7H2,1H3,(H2,13,14,15,16,17)

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)=-56.0035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.753 g/mol  logS: -4.06753  SlogP: 2.7014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368971  Sterimol/B1: 3.1336  Sterimol/B2: 3.26203  Sterimol/B3: 3.59736
  Sterimol/B4: 5.87785  Sterimol/L: 16.6741 
 
 Surface and Volume Properties
  Accessible surface: 513.944  Positive charged surface: 354.536  Negative charged surface: 159.407  Volume: 244.875
  Hydrophobic surface: 396.081  Hydrophilic surface: 117.863
 
 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.