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


CHEMBLOCK-ZINC04413393

 MMsINC code: MMs00550882
Type: Neutral
Formula: C19H16ClN3O3
SMILES:   Clc1ccc(N\C=C\2/C(=NN(C/2=O)c2ccc(cc2)C)C)cc1C(O)=O
InChI:   InChI=1/C19H16ClN3O3/c1-11-3-6-14(7-4-11)23-18(24)16(12(2)22-23)10-21-13-5-8-17(20)15(9-13)19(25)26/h3-10,21H,1-2H3,(H,25,26)/b16-10-

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)=116.283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.808 g/mol  logS: -5.22579  SlogP: 4.06512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0035833  Sterimol/B1: 2.10534  Sterimol/B2: 2.51224  Sterimol/B3: 3.93383
  Sterimol/B4: 8.1352  Sterimol/L: 19.275 
 
 Surface and Volume Properties
  Accessible surface: 618.242  Positive charged surface: 317.398  Negative charged surface: 300.844  Volume: 331.875
  Hydrophobic surface: 478.884  Hydrophilic surface: 139.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00550883
CHEMBLOCK-ZINC04413393