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


CHEMBRIDGE-ZINC01078579

 MMsINC code: MMs00659370
Type: Neutral
Formula: C18H13BrF2N4O
SMILES:   Brc1cc(ccc1)C1n2ncnc2NC(=C1)c1ccc(OC(F)F)cc1
InChI:   InChI=1/C18H13BrF2N4O/c19-13-3-1-2-12(8-13)16-9-15(24-18-22-10-23-25(16)18)11-4-6-14(7-5-11)26-17(20)21/h1-10,16-17H,(H,22,23,24)/t16-/m1/s1

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)=96.7939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.229 g/mol  logS: -5.75624  SlogP: 5.2134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103368  Sterimol/B1: 2.24924  Sterimol/B2: 3.42565  Sterimol/B3: 6.07649
  Sterimol/B4: 8.32197  Sterimol/L: 15.1426 
 
 Surface and Volume Properties
  Accessible surface: 599.132  Positive charged surface: 278.045  Negative charged surface: 321.087  Volume: 325
  Hydrophobic surface: 406.585  Hydrophilic surface: 192.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.