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


CHEMDIV-ZINC01459838

MMsINC code: MMs00866234

Type: Neutral
Formula: C20H15ClN4O
SMILES:   Clc1ccccc1C1CC(=O)c2c(n(nc2)-c2[nH]c3c(n2)cccc3)C1
InChI:   InChI=1/C20H15ClN4O/c21-15-6-2-1-5-13(15)12-9-18-14(19(26)10-12)11-22-25(18)20-23-16-7-3-4-8-17(16)24-20/h1-8,11-12H,9-10H2,(H,23,24)/t12-/m1/s1

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)=78.3498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.82 g/mol  logS: -5.52207  SlogP: 4.31467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062309  Sterimol/B1: 2.47641  Sterimol/B2: 3.0293  Sterimol/B3: 6.17524
  Sterimol/B4: 8.83224  Sterimol/L: 15.0245 
 
 Surface and Volume Properties
  Accessible surface: 593.515  Positive charged surface: 314.946  Negative charged surface: 278.569  Volume: 326.125
  Hydrophobic surface: 492.708  Hydrophilic surface: 100.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.