MMsINC Database Search


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MMsINC code: MMs02886009

Type: Neutral
Formula: C₁₉H₁₇ClF₃N₃O

SMILES:

Clc1cc(cnc1N1CCN(CC1)C(=O)\C=C\c1ccccc1)C(F)(F)F

InChI:

InChI=1/C19H17ClF3N3O/c20-16-12-15(19(21,22)23)13-24-18(16)26-10-8-25(9-11-26)17(27)7-6-14-4-2-1-3-5-14/h1-7,12-13H,8-11H2/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.111 kcal/mol

Physical Properties
Molecular Weight: 395.812 g/mol	logS: -4.64539	SlogP: 4.4273	Reactive groups: 0

Topological Properties
Globularity: 0.0503961	Sterimol/B1: 2.71964	Sterimol/B2: 3.88113	Sterimol/B3: 4.96675
Sterimol/B4: 6.63706	Sterimol/L: 19.5075

Surface and Volume Properties
Accessible surface: 638.909	Positive charged surface: 317.956	Negative charged surface: 320.953	Volume: 339.625
Hydrophobic surface: 484.823	Hydrophilic surface: 154.086

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.