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


CHEMDIV-ZINC05129508

 MMsINC code: MMs00990496
Type: Ionized
Formula: C16H20ClN6O3+
SMILES:   Clc1nc(nc(n1)NCC[NH+]1CCOCC1)Nc1cc2OCOc2cc1
InChI:   InChI=1/C16H19ClN6O3/c17-14-20-15(18-3-4-23-5-7-24-8-6-23)22-16(21-14)19-11-1-2-12-13(9-11)26-10-25-12/h1-2,9H,3-8,10H2,(H2,18,19,20,21,22)/p+1

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)=10.662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.828 g/mol  logS: -4.52657  SlogP: 0.3243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126523  Sterimol/B1: 2.89131  Sterimol/B2: 3.46053  Sterimol/B3: 4.6878
  Sterimol/B4: 4.87696  Sterimol/L: 21.0251 
 
 Surface and Volume Properties
  Accessible surface: 643.628  Positive charged surface: 450.591  Negative charged surface: 193.036  Volume: 335.125
  Hydrophobic surface: 456.817  Hydrophilic surface: 186.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs00990495
CHEMDIV-ZINC05129508