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


ASINEX-ZINC04859036

 MMsINC code: MMs00386374
Type: Neutral
Formula: C19H17N3O
SMILES:   O=C(C)c1ccc(Nc2nnc(cc2)-c2ccccc2C)cc1
InChI:   InChI=1/C19H17N3O/c1-13-5-3-4-6-17(13)18-11-12-19(22-21-18)20-16-9-7-15(8-10-16)14(2)23/h3-12H,1-2H3,(H,20,22)

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)=112.432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.365 g/mol  logS: -5.23251  SlogP: 4.39822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335122  Sterimol/B1: 2.24036  Sterimol/B2: 2.39842  Sterimol/B3: 4.17185
  Sterimol/B4: 7.04212  Sterimol/L: 17.2257 
 
 Surface and Volume Properties
  Accessible surface: 566.224  Positive charged surface: 312.033  Negative charged surface: 250.77  Volume: 302.5
  Hydrophobic surface: 478.391  Hydrophilic surface: 87.833
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.