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


MAYBRIDGE-ZINC00089050

 MMsINC code: MMs02129868
Type: Neutral
Formula: C13H15ClFN5
SMILES:   Clc1cccc(F)c1Cn1nc(nn1)N1CCCCC1
InChI:   InChI=1/C13H15ClFN5/c14-11-5-4-6-12(15)10(11)9-20-17-13(16-18-20)19-7-2-1-3-8-19/h4-6H,1-3,7-9H2

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)=67.8057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.749 g/mol  logS: -3.30994  SlogP: 2.7706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0971214  Sterimol/B1: 2.28838  Sterimol/B2: 4.0575  Sterimol/B3: 4.321
  Sterimol/B4: 5.35442  Sterimol/L: 14.8035 
 
 Surface and Volume Properties
  Accessible surface: 507.709  Positive charged surface: 301.927  Negative charged surface: 205.782  Volume: 260.5
  Hydrophobic surface: 430.996  Hydrophilic surface: 76.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.