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


PUBCHEM-ZINC03716027

 MMsINC code: MMs03055318
Type: Neutral
Formula: C16H14BrN3O
SMILES:   Brc1cc(ccc1OCc1ccccc1)-c1[nH]nc(N)c1
InChI:   InChI=1/C16H14BrN3O/c17-13-8-12(14-9-16(18)20-19-14)6-7-15(13)21-10-11-4-2-1-3-5-11/h1-9H,10H2,(H3,18,19,20)

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)=54.7333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.212 g/mol  logS: -5.15691  SlogP: 4.2668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347554  Sterimol/B1: 3.61699  Sterimol/B2: 3.62101  Sterimol/B3: 4.15105
  Sterimol/B4: 4.84377  Sterimol/L: 18.5878 
 
 Surface and Volume Properties
  Accessible surface: 562.037  Positive charged surface: 279.169  Negative charged surface: 282.868  Volume: 287.5
  Hydrophobic surface: 413.994  Hydrophilic surface: 148.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.