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


ASINEX-ZINC00786099

 MMsINC code: MMs00163843
Type: Neutral
Formula: C23H19N3O4
SMILES:   O(CC(OC)=O)c1ccc(cc1)-c1nnc(Nc2ccc(O)cc2)c2c1cccc2
InChI:   InChI=1/C23H19N3O4/c1-29-21(28)14-30-18-12-6-15(7-13-18)22-19-4-2-3-5-20(19)23(26-25-22)24-16-8-10-17(27)11-9-16/h2-13,27H,14H2,1H3,(H,24,26)

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)=150.536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.422 g/mol  logS: -6.4208  SlogP: 4.2978  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0214894  Sterimol/B1: 2.63916  Sterimol/B2: 3.67313  Sterimol/B3: 4.29624
  Sterimol/B4: 8.38283  Sterimol/L: 20.9376 
 
 Surface and Volume Properties
  Accessible surface: 684.041  Positive charged surface: 409.101  Negative charged surface: 262.241  Volume: 371.5
  Hydrophobic surface: 532.945  Hydrophilic surface: 151.096
 
 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.