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


CHEMDIV-ZINC00202978

 MMsINC code: MMs00838852
Type: Tautomer
Formula: C21H18ClN3
SMILES:   Clc1ccccc1C(Nc1ncccc1)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C21H18ClN3/c1-14-20(16-9-3-5-11-18(16)24-14)21(15-8-2-4-10-17(15)22)25-19-12-6-7-13-23-19/h2-13,21,24H,1H3,(H,23,25)/t21-/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)=81.0654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.849 g/mol  logS: -5.10784  SlogP: 5.82172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.299715  Sterimol/B1: 2.48922  Sterimol/B2: 5.07884  Sterimol/B3: 5.54588
  Sterimol/B4: 7.39536  Sterimol/L: 14.6836 
 
 Surface and Volume Properties
  Accessible surface: 572.451  Positive charged surface: 317.57  Negative charged surface: 251.075  Volume: 332.375
  Hydrophobic surface: 518.269  Hydrophilic surface: 54.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs00838851
CHEMDIV-ZINC00202978