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


IBS-ZINC02236859

 MMsINC code: MMs01812013
Type: Neutral
Formula: C17H20ClN5O
SMILES:   Clc1cc2c3ncnc(NCCCN4CCOCC4)c3[nH]c2cc1
InChI:   InChI=1/C17H20ClN5O/c18-12-2-3-14-13(10-12)15-16(22-14)17(21-11-20-15)19-4-1-5-23-6-8-24-9-7-23/h2-3,10-11,22H,1,4-9H2,(H,19,20,21)

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)=45.8626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.834 g/mol  logS: -3.62627  SlogP: 2.8987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192085  Sterimol/B1: 2.61149  Sterimol/B2: 2.87625  Sterimol/B3: 3.46577
  Sterimol/B4: 7.66573  Sterimol/L: 20.3736 
 
 Surface and Volume Properties
  Accessible surface: 613.447  Positive charged surface: 428.241  Negative charged surface: 179.395  Volume: 320.625
  Hydrophobic surface: 493.262  Hydrophilic surface: 120.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01812014
IBS-ZINC02236859