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


CHEMBLOCK-ZINC03081719

 MMsINC code: MMs00535404
Type: Neutral
Formula: C17H15BrFN3O3
SMILES:   Brc1cc(C)c(O)c(c1)\C=N\NC(=O)CNC(=O)c1cc(F)ccc1
InChI:   InChI=1/C17H15BrFN3O3/c1-10-5-13(18)6-12(16(10)24)8-21-22-15(23)9-20-17(25)11-3-2-4-14(19)7-11/h2-8,24H,9H2,1H3,(H,20,25)(H,22,23)/b21-8+

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)=94.8621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.227 g/mol  logS: -4.89461  SlogP: 2.48232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00367094  Sterimol/B1: 2.15542  Sterimol/B2: 2.30982  Sterimol/B3: 2.5086
  Sterimol/B4: 6.88022  Sterimol/L: 20.6608 
 
 Surface and Volume Properties
  Accessible surface: 632.564  Positive charged surface: 320.51  Negative charged surface: 312.053  Volume: 329.625
  Hydrophobic surface: 481.665  Hydrophilic surface: 150.899
 
 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: no related molecules available.