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


CHEMBRIDGE-ZINC02493699

 MMsINC code: MMs00710992
Type: Neutral
Formula: C8H11ClN4O
SMILES:   Clc1nc(N2CCOCC2)cc(n1)N
InChI:   InChI=1/C8H11ClN4O/c9-8-11-6(10)5-7(12-8)13-1-3-14-4-2-13/h5H,1-4H2,(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)=55.0193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.656 g/mol  logS: -2.18606  SlogP: 0.5488  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0608853  Sterimol/B1: 2.64507  Sterimol/B2: 3.07406  Sterimol/B3: 3.37592
  Sterimol/B4: 6.22358  Sterimol/L: 11.3577 
 
 Surface and Volume Properties
  Accessible surface: 392.841  Positive charged surface: 266.737  Negative charged surface: 126.104  Volume: 184.125
  Hydrophobic surface: 261.447  Hydrophilic surface: 131.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.