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


CHEMBLOCK-ZINC02026564

 MMsINC code: MMs00529247
Type: Neutral
Formula: C15H19ClN4O2
SMILES:   Clc1nc(N2CCN(CC2)C)c2cc(OC)c(OC)cc2n1
InChI:   InChI=1/C15H19ClN4O2/c1-19-4-6-20(7-5-19)14-10-8-12(21-2)13(22-3)9-11(10)17-15(16)18-14/h8-9H,4-7H2,1-3H3

Download   format file 
Drug Similarity  |  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)=125.724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.796 g/mol  logS: -3.85661  SlogP: 2.0522  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.068328  Sterimol/B1: 3.57741  Sterimol/B2: 3.5798  Sterimol/B3: 5.26012
  Sterimol/B4: 7.80951  Sterimol/L: 15.8611 
 
 Surface and Volume Properties
  Accessible surface: 559.435  Positive charged surface: 426.998  Negative charged surface: 128.437  Volume: 297.75
  Hydrophobic surface: 492.871  Hydrophilic surface: 66.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs00529248
CHEMBLOCK-ZINC02026564