MMsINC Database Search


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MMsINC code: MMs02113315

Type: Neutral
Formula: C₁₉H₁₅ClF₃N₃O₂

SMILES:

Clc1cc(cnc1-n1cccc1C(=O)NCc1ccc(OC)cc1)C(F)(F)F

InChI:

InChI=1/C19H15ClF3N3O2/c1-28-14-6-4-12(5-7-14)10-25-18(27)16-3-2-8-26(16)17-15(20)9-13(11-24-17)19(21,22)23/h2-9,11H,10H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6 kcal/mol

Physical Properties
Molecular Weight: 409.795 g/mol	logS: -4.50726	SlogP: 5.061	Reactive groups: 0

Topological Properties
Globularity: 0.104595	Sterimol/B1: 2.98894	Sterimol/B2: 4.64859	Sterimol/B3: 4.86474
Sterimol/B4: 5.70244	Sterimol/L: 16.1055

Surface and Volume Properties
Accessible surface: 563.106	Positive charged surface: 289.165	Negative charged surface: 273.941	Volume: 341
Hydrophobic surface: 415.177	Hydrophilic surface: 147.929

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.