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


PUBCHEM-ZINC02947142

 MMsINC code: MMs02964584
Type: Neutral
Formula: C15H16BrN3O2
SMILES:   Brc1ccc(cc1)-c1[nH]nc(N\C(=C/C(OCC)=O)\C)c1
InChI:   InChI=1/C15H16BrN3O2/c1-3-21-15(20)8-10(2)17-14-9-13(18-19-14)11-4-6-12(16)7-5-11/h4-9H,3H2,1-2H3,(H2,17,18,19)/b10-8-

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)=59.0335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.216 g/mol  logS: -4.72832  SlogP: 3.718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119166  Sterimol/B1: 2.29638  Sterimol/B2: 3.7291  Sterimol/B3: 5.11545
  Sterimol/B4: 7.07552  Sterimol/L: 17.7771 
 
 Surface and Volume Properties
  Accessible surface: 580.978  Positive charged surface: 296.894  Negative charged surface: 284.084  Volume: 295.625
  Hydrophobic surface: 440.813  Hydrophilic surface: 140.165
 
 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


MMs02964585
PUBCHEM-ZINC02947142