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


ANALYTICONDISCOVERY-ZINC08300050

 MMsINC code: MMs00041374
Type: Neutral
Formula: C16H18BrN3O4
SMILES:   Brc1cc2c(NC(=O)C3N(CCC(NC(=O)COC)C3)C2=O)cc1
InChI:   InChI=1/C16H18BrN3O4/c1-24-8-14(21)18-10-4-5-20-13(7-10)15(22)19-12-3-2-9(17)6-11(12)16(20)23/h2-3,6,10,13H,4-5,7-8H2,1H3,(H,18,21)(H,19,22)/t10-,13-/m0/s1

Download   format file 
Drug Similarity  |  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)=91.9076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.241 g/mol  logS: -3.73393  SlogP: 1.137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043631  Sterimol/B1: 3.3663  Sterimol/B2: 3.73944  Sterimol/B3: 3.78275
  Sterimol/B4: 4.57142  Sterimol/L: 19.3121 
 
 Surface and Volume Properties
  Accessible surface: 587.9  Positive charged surface: 355.691  Negative charged surface: 232.209  Volume: 314.375
  Hydrophobic surface: 445.56  Hydrophilic surface: 142.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.