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


PUBCHEM-ZINC00778180

 MMsINC code: MMs02737996
Type: Neutral
Formula: C21H20BrN3O2
SMILES:   Brc1ccc(nc1)NNC(=O)C(O)(c1cc(ccc1)C)c1cc(ccc1)C
InChI:   InChI=1/C21H20BrN3O2/c1-14-5-3-7-16(11-14)21(27,17-8-4-6-15(2)12-17)20(26)25-24-19-10-9-18(22)13-23-19/h3-13,27H,1-2H3,(H,23,24)(H,25,26)

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)=132.19 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.314 g/mol  logS: -5.70887  SlogP: 4.15164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170988  Sterimol/B1: 2.45221  Sterimol/B2: 2.70309  Sterimol/B3: 5.80033
  Sterimol/B4: 10.2929  Sterimol/L: 17.4454 
 
 Surface and Volume Properties
  Accessible surface: 674.658  Positive charged surface: 354.367  Negative charged surface: 320.291  Volume: 370.125
  Hydrophobic surface: 585.352  Hydrophilic surface: 89.306
 
 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: no related molecules available.