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


ASINEX-ZINC04985364

 MMsINC code: MMs00422624
Type: Neutral
Formula: C16H17BrN4O3
SMILES:   Brc1cc(ccc1OC)C(=O)NCCCNC(=O)c1nccnc1
InChI:   InChI=1/C16H17BrN4O3/c1-24-14-4-3-11(9-12(14)17)15(22)20-5-2-6-21-16(23)13-10-18-7-8-19-13/h3-4,7-10H,2,5-6H2,1H3,(H,20,22)(H,21,23)

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)=84.4547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.241 g/mol  logS: -2.45066  SlogP: 1.7976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00524492  Sterimol/B1: 2.37391  Sterimol/B2: 2.37766  Sterimol/B3: 4.726
  Sterimol/B4: 5.19764  Sterimol/L: 21.2492 
 
 Surface and Volume Properties
  Accessible surface: 636.771  Positive charged surface: 423.845  Negative charged surface: 212.927  Volume: 326.125
  Hydrophobic surface: 508.426  Hydrophilic surface: 128.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.