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


ASINEX-ZINC04578450

 MMsINC code: MMs00353565
Type: Neutral
Formula: C19H18BrN3O
SMILES:   Brc1ccc(\N=C(\CC)/c2c(nn(c2O)-c2ccccc2)C)cc1
InChI:   InChI=1/C19H18BrN3O/c1-3-17(21-15-11-9-14(20)10-12-15)18-13(2)22-23(19(18)24)16-7-5-4-6-8-16/h4-12,24H,3H2,1-2H3/b21-17+

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)=109.763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.277 g/mol  logS: -5.32455  SlogP: 5.17962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767897  Sterimol/B1: 2.40574  Sterimol/B2: 3.21049  Sterimol/B3: 5.02717
  Sterimol/B4: 6.47446  Sterimol/L: 18.8239 
 
 Surface and Volume Properties
  Accessible surface: 608.535  Positive charged surface: 286.169  Negative charged surface: 322.365  Volume: 337.875
  Hydrophobic surface: 538.792  Hydrophilic surface: 69.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.