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


IFLAB-ZINC04272747

 MMsINC code: MMs02033205
Type: Neutral
Formula: C19H23ClN6O
SMILES:   Clc1cc(Nc2nc(nc3n(ncc23)C)NC2CCCCC2)ccc1OC
InChI:   InChI=1/C19H23ClN6O/c1-26-18-14(11-21-26)17(22-13-8-9-16(27-2)15(20)10-13)24-19(25-18)23-12-6-4-3-5-7-12/h8-12H,3-7H2,1-2H3,(H2,22,23,24,25)

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)=64.7534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.887 g/mol  logS: -5.81456  SlogP: 4.8727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635038  Sterimol/B1: 3.15349  Sterimol/B2: 4.0812  Sterimol/B3: 5.58433
  Sterimol/B4: 6.42651  Sterimol/L: 16.5668 
 
 Surface and Volume Properties
  Accessible surface: 603.891  Positive charged surface: 456.035  Negative charged surface: 142.076  Volume: 358.125
  Hydrophobic surface: 518.59  Hydrophilic surface: 85.301
 
 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: no related molecules available.