MMsINC Database Search


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

MMsINC code: MMs00652450

Type: Neutral
Formula: C₁₃H₈Cl₂F₃N₃O

SMILES:

Clc1cc(cnc1NC(=O)Nc1ccc(Cl)cc1)C(F)(F)F

InChI:

InChI=1/C13H8Cl2F3N3O/c14-8-1-3-9(4-2-8)20-12(22)21-11-10(15)5-7(6-19-11)13(16,17)18/h1-6H,(H2,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7387 kcal/mol

Physical Properties
Molecular Weight: 350.127 g/mol	logS: -4.8303	SlogP: 5.3627	Reactive groups: 0

Topological Properties
Globularity: 0.0190052	Sterimol/B1: 2.097	Sterimol/B2: 3.23762	Sterimol/B3: 3.24607
Sterimol/B4: 6.07751	Sterimol/L: 16.7472

Surface and Volume Properties
Accessible surface: 522.957	Positive charged surface: 192.989	Negative charged surface: 329.968	Volume: 261.75
Hydrophobic surface: 351.241	Hydrophilic surface: 171.716

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.