MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02207936

Type: Neutral
Formula: C₂₄H₁₉FN₄O

SMILES:

Fc1ccc(cc1)-c1nc(nc(c1)-c1ccccc1)N\N=C\c1ccccc1OC

InChI:

InChI=1/C24H19FN4O/c1-30-23-10-6-5-9-19(23)16-26-29-24-27-21(17-7-3-2-4-8-17)15-22(28-24)18-11-13-20(25)14-12-18/h2-16H,1H3,(H,27,28,29)/b26-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.326 kcal/mol

Physical Properties
Molecular Weight: 398.441 g/mol	logS: -7.64723	SlogP: 5.4043	Reactive groups: 0

Topological Properties
Globularity: 0.00177042	Sterimol/B1: 2.37232	Sterimol/B2: 2.37679	Sterimol/B3: 6.33597
Sterimol/B4: 7.35491	Sterimol/L: 18.6338

Surface and Volume Properties
Accessible surface: 666.247	Positive charged surface: 367.519	Negative charged surface: 286.781	Volume: 385
Hydrophobic surface: 579.739	Hydrophilic surface: 86.508

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.