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


PUBCHEM-ZINC05612646

 MMsINC code: MMs03324184
Type: Neutral
Formula: C19H13BrN6
SMILES:   Brc1ccc(NC=2N=Nc3n(nc(-c4ccccc4)c3C#N)C=2C)cc1
InChI:   InChI=1/C19H13BrN6/c1-12-18(22-15-9-7-14(20)8-10-15)23-24-19-16(11-21)17(25-26(12)19)13-5-3-2-4-6-13/h2-10,22H,1H3

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)=89.8278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.259 g/mol  logS: -6.37151  SlogP: 5.53968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545862  Sterimol/B1: 2.05425  Sterimol/B2: 2.69201  Sterimol/B3: 4.72895
  Sterimol/B4: 7.95695  Sterimol/L: 19.1463 
 
 Surface and Volume Properties
  Accessible surface: 620.629  Positive charged surface: 265.241  Negative charged surface: 355.387  Volume: 338.25
  Hydrophobic surface: 519.271  Hydrophilic surface: 101.358
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.