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


CHEMDIV-ZINC06781218

 MMsINC code: MMs01021658
Type: Neutral
Formula: C22H15ClN4O2
SMILES:   Clc1ccccc1CN1c2n(-c3c(cccc3)C1=O)c(nn2)-c1ccc(O)cc1
InChI:   InChI=1/C22H15ClN4O2/c23-18-7-3-1-5-15(18)13-26-21(29)17-6-2-4-8-19(17)27-20(24-25-22(26)27)14-9-11-16(28)12-10-14/h1-12,28H,13H2

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)=117.579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.841 g/mol  logS: -7.34739  SlogP: 4.7201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100974  Sterimol/B1: 3.01631  Sterimol/B2: 4.83372  Sterimol/B3: 4.99157
  Sterimol/B4: 6.58595  Sterimol/L: 16.4871 
 
 Surface and Volume Properties
  Accessible surface: 597.383  Positive charged surface: 308.798  Negative charged surface: 288.584  Volume: 354.25
  Hydrophobic surface: 482.484  Hydrophilic surface: 114.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.