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


CHEMDIV-ZINC02253891

 MMsINC code: MMs00872499
Type: Tautomer
Formula: C21H16ClN3
SMILES:   Clc1ccc(cc1)C1n2c(nc3c2cccc3)-c2c(N1C)cccc2
InChI:   InChI=1/C21H16ClN3/c1-24-18-8-4-2-6-16(18)20-23-17-7-3-5-9-19(17)25(20)21(24)14-10-12-15(22)13-11-14/h2-13,21H,1H3/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)=148.887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.833 g/mol  logS: -6.84342  SlogP: 5.4489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108143  Sterimol/B1: 2.30462  Sterimol/B2: 3.53707  Sterimol/B3: 5.0882
  Sterimol/B4: 8.13044  Sterimol/L: 14.5799 
 
 Surface and Volume Properties
  Accessible surface: 559.654  Positive charged surface: 296.997  Negative charged surface: 262.657  Volume: 325
  Hydrophobic surface: 534.244  Hydrophilic surface: 25.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
  search links for this molecule:  
   
Parent related molecule:


MMs00872498
CHEMDIV-ZINC02253891