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


PUBCHEM-ZINC04238358

 MMsINC code: MMs03106035
Type: Neutral
Formula: C22H16ClN5O2
SMILES:   Clc1ccc(cc1)C1=Nc2c(nc(OCc3ccccc3)nc2)N(CCC#N)C1=O
InChI:   InChI=1/C22H16ClN5O2/c23-17-9-7-16(8-10-17)19-21(29)28(12-4-11-24)20-18(26-19)13-25-22(27-20)30-14-15-5-2-1-3-6-15/h1-3,5-10,13H,4,12,14H2

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)=86.1946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.856 g/mol  logS: -6.48108  SlogP: 4.35648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039381  Sterimol/B1: 3.59484  Sterimol/B2: 3.69948  Sterimol/B3: 4.56486
  Sterimol/B4: 7.75621  Sterimol/L: 21.4899 
 
 Surface and Volume Properties
  Accessible surface: 698.894  Positive charged surface: 394.558  Negative charged surface: 304.337  Volume: 378.125
  Hydrophobic surface: 544.498  Hydrophilic surface: 154.396
 
 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: no related molecules available.