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


IFLAB-ZINC04941113

 MMsINC code: MMs02068358
Type: Neutral
Formula: C19H15ClN4O2
SMILES:   Clc1c2c(ncc1C(=O)NCc1occc1)n(nc2C)-c1ccccc1
InChI:   InChI=1/C19H15ClN4O2/c1-12-16-17(20)15(19(25)22-10-14-8-5-9-26-14)11-21-18(16)24(23-12)13-6-3-2-4-7-13/h2-9,11H,10H2,1H3,(H,22,25)

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)=97.0875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.808 g/mol  logS: -6.07767  SlogP: 4.17172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281505  Sterimol/B1: 1.97555  Sterimol/B2: 3.20399  Sterimol/B3: 3.36779
  Sterimol/B4: 9.63985  Sterimol/L: 17.0205 
 
 Surface and Volume Properties
  Accessible surface: 613.963  Positive charged surface: 326.151  Negative charged surface: 282.41  Volume: 331.125
  Hydrophobic surface: 544.409  Hydrophilic surface: 69.554
 
 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.