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


PUBCHEM-ZINC06459108

 MMsINC code: MMs03746845
Type: Neutral
Formula: C19H17BrN4O2
SMILES:   BrC=1C=Cc2n(C=1)c(C(=O)N\N=C\c1cc(OCC=C)ccc1)c(n2)C
InChI:   InChI=1/C19H17BrN4O2/c1-3-9-26-16-6-4-5-14(10-16)11-21-23-19(25)18-13(2)22-17-8-7-15(20)12-24(17)18/h3-8,10-12H,1,9H2,2H3,(H,23,25)/b21-11+

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)=86.7486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.275 g/mol  logS: -4.94099  SlogP: 3.84922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436346  Sterimol/B1: 2.13473  Sterimol/B2: 2.95986  Sterimol/B3: 5.17688
  Sterimol/B4: 9.56748  Sterimol/L: 20.5403 
 
 Surface and Volume Properties
  Accessible surface: 681.305  Positive charged surface: 338.438  Negative charged surface: 342.867  Volume: 353.875
  Hydrophobic surface: 521.649  Hydrophilic surface: 159.656
 
 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.