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


CHEMDIV-ZINC03896549

 MMsINC code: MMs00918015
Type: Tautomer
Formula: C21H19ClN4
SMILES:   Clc1ccc(cc1)-c1nc2n(C=CN=C2)c1Nc1c(cccc1C)CC
InChI:   InChI=1/C21H19ClN4/c1-3-15-6-4-5-14(2)19(15)25-21-20(16-7-9-17(22)10-8-16)24-18-13-23-11-12-26(18)21/h4-13,25H,3H2,1-2H3

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)=112.871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.864 g/mol  logS: -5.90118  SlogP: 5.67859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.276743  Sterimol/B1: 2.25081  Sterimol/B2: 2.44932  Sterimol/B3: 7.02969
  Sterimol/B4: 9.41194  Sterimol/L: 15.2668 
 
 Surface and Volume Properties
  Accessible surface: 591.492  Positive charged surface: 345.898  Negative charged surface: 245.594  Volume: 348.625
  Hydrophobic surface: 513.426  Hydrophilic surface: 78.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs00918014
CHEMDIV-ZINC03896549