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


NCID-ZINC01666444

 MMsINC code: MMs02302653
Type: Neutral
Formula: C8H11ClN6
SMILES:   Clc1nc(nc2n(nnc12)CCCC)N
InChI:   InChI=1/C8H11ClN6/c1-2-3-4-15-7-5(13-14-15)6(9)11-8(10)12-7/h2-4H2,1H3,(H2,10,11,12)

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)=3.55425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.671 g/mol  logS: -3.1304  SlogP: 1.5234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738444  Sterimol/B1: 2.35502  Sterimol/B2: 3.76158  Sterimol/B3: 3.94475
  Sterimol/B4: 5.19167  Sterimol/L: 13.4182 
 
 Surface and Volume Properties
  Accessible surface: 431.195  Positive charged surface: 251.598  Negative charged surface: 179.597  Volume: 198.25
  Hydrophobic surface: 240.487  Hydrophilic surface: 190.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.