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


PUBCHEM-ZINC05448798

 MMsINC code: MMs03273012
Type: Neutral
Formula: C17H10BrN3O2
SMILES:   Brc1ccc(cc1)C(=O)C(C#N)c1nc(O)c2c(n1)cccc2
InChI:   InChI=1/C17H10BrN3O2/c18-11-7-5-10(6-8-11)15(22)13(9-19)16-20-14-4-2-1-3-12(14)17(23)21-16/h1-8,13H,(H,20,21,23)/t13-/m0/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)=60.7817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.19 g/mol  logS: -5.39215  SlogP: 3.58798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742102  Sterimol/B1: 2.68701  Sterimol/B2: 3.94982  Sterimol/B3: 5.05161
  Sterimol/B4: 6.12558  Sterimol/L: 17.4788 
 
 Surface and Volume Properties
  Accessible surface: 557.676  Positive charged surface: 225.885  Negative charged surface: 326.256  Volume: 294.625
  Hydrophobic surface: 385.556  Hydrophilic surface: 172.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.