DivyaIQ Dashboard | Molecular Simulation and Drug Efficacy Prediction

Molecule Input

Enter SMILES notation or upload a molecular structure file

SMILES Notation

Simulation Parameters

Configure molecular dynamics settings

Target Protein

PDB ID or upload custom protein structure

Temperature (K)310

pH7.4

Advanced Mode

3D Molecule Visualization

Interactive 3D view of the molecular structure

3D Visualization

Molecule Properties

Calculated physicochemical properties

Molecular Weight

180.16 g/mol

LogP

1.43

H-Bond Donors

H-Bond Acceptors

Rotatable Bonds

MW ≤ 500

✓ (180.16)

LogP ≤ 5

✓ (1.43)

H-Bond Donors ≤ 5

✓ (1)

H-Bond Acceptors ≤ 10

✓ (4)

TPSA

63.6 Å²

Aromatic Rings

Fraction Sp3

0.22