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


MAYBRIDGE-ZINC04299614

 MMsINC code: MMs02163409
Type: Tautomer
Formula: C22H23ClFN5
SMILES:   Clc1c(nc(nc1N1CCCN(CC1)Cc1ccc(F)cc1)-c1cccnc1)C
InChI:   InChI=1/C22H23ClFN5/c1-16-20(23)22(27-21(26-16)18-4-2-9-25-14-18)29-11-3-10-28(12-13-29)15-17-5-7-19(24)8-6-17/h2,4-9,14H,3,10-13,15H2,1H3

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)=143.271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.912 g/mol  logS: -5.31299  SlogP: 4.61822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154467  Sterimol/B1: 2.21562  Sterimol/B2: 3.3625  Sterimol/B3: 7.01992
  Sterimol/B4: 9.1403  Sterimol/L: 17.0246 
 
 Surface and Volume Properties
  Accessible surface: 672.47  Positive charged surface: 437.135  Negative charged surface: 230.111  Volume: 385.375
  Hydrophobic surface: 625.616  Hydrophilic surface: 46.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:  
   
Parent related molecule:


MMs02163408
MAYBRIDGE-ZINC04299614