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


ASINEX-ZINC04943418

 MMsINC code: MMs00407973
Type: Neutral
Formula: C16H15ClFN5O3
SMILES:   Clc1cc(NC(=O)CCn2c3c(nc2)N(C)C(=O)N(C)C3=O)ccc1F
InChI:   InChI=1/C16H15ClFN5O3/c1-21-14-13(15(25)22(2)16(21)26)23(8-19-14)6-5-12(24)20-9-3-4-11(18)10(17)7-9/h3-4,7-8H,5-6H2,1-2H3,(H,20,24)

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)=12.1137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.779 g/mol  logS: -3.59595  SlogP: 2.6126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481046  Sterimol/B1: 3.51959  Sterimol/B2: 3.52879  Sterimol/B3: 3.73295
  Sterimol/B4: 6.33141  Sterimol/L: 18.4186 
 
 Surface and Volume Properties
  Accessible surface: 601.023  Positive charged surface: 378.416  Negative charged surface: 222.607  Volume: 315.75
  Hydrophobic surface: 469.98  Hydrophilic surface: 131.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.