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


PUBCHEM-ZINC05220860

 MMsINC code: MMs03224926
Type: Neutral
Formula: C15H14BrN3O2
SMILES:   Brc1cc(cnc1)C(=O)N\N=C(/C)\c1ccc(OC)cc1
InChI:   InChI=1/C15H14BrN3O2/c1-10(11-3-5-14(21-2)6-4-11)18-19-15(20)12-7-13(16)9-17-8-12/h3-9H,1-2H3,(H,19,20)/b18-10-

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)=111.629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.2 g/mol  logS: -3.72694  SlogP: 3.0067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347618  Sterimol/B1: 2.30351  Sterimol/B2: 2.74822  Sterimol/B3: 3.22555
  Sterimol/B4: 8.86923  Sterimol/L: 16.3317 
 
 Surface and Volume Properties
  Accessible surface: 550.318  Positive charged surface: 308.843  Negative charged surface: 241.475  Volume: 288.375
  Hydrophobic surface: 464.208  Hydrophilic surface: 86.11
 
 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.