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


CHEMDIV-ZINC06803131

MMsINC code: MMs01030272

Type: Neutral
Formula: C21H19ClN4O2
SMILES:   Clc1ccccc1CNC(=O)C(n1c2c(C=NN(C)C2=O)c2c1cccc2)C
InChI:   InChI=1/C21H19ClN4O2/c1-13(20(27)23-11-14-7-3-5-9-17(14)22)26-18-10-6-4-8-15(18)16-12-24-25(2)21(28)19(16)26/h3-10,12-13H,11H2,1-2H3,(H,23,27)/t13-/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)=90.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.862 g/mol  logS: -5.12546  SlogP: 3.9535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712536  Sterimol/B1: 2.24259  Sterimol/B2: 5.64217  Sterimol/B3: 5.80354
  Sterimol/B4: 6.60901  Sterimol/L: 16.7641 
 
 Surface and Volume Properties
  Accessible surface: 634.51  Positive charged surface: 367.102  Negative charged surface: 261.529  Volume: 363.875
  Hydrophobic surface: 509.451  Hydrophilic surface: 125.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.