MMsINC Database Search


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MMsINC code: MMs01382836

Type: Neutral
Formula: C₁₇H₁₇ClF₃N₃O₃

SMILES:

Clc1ncccc1NC(=O)CNc1cc(ccc1OCCOC)C(F)(F)F

InChI:

InChI=1/C17H17ClF3N3O3/c1-26-7-8-27-14-5-4-11(17(19,20)21)9-13(14)23-10-15(25)24-12-3-2-6-22-16(12)18/h2-6,9,23H,7-8,10H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.146 kcal/mol

Physical Properties
Molecular Weight: 403.788 g/mol	logS: -4.21475	SlogP: 4.1411	Reactive groups: 0

Topological Properties
Globularity: 0.031778	Sterimol/B1: 2.12857	Sterimol/B2: 2.72117	Sterimol/B3: 3.63264
Sterimol/B4: 11.7361	Sterimol/L: 15.8549

Surface and Volume Properties
Accessible surface: 649.688	Positive charged surface: 373.585	Negative charged surface: 276.103	Volume: 335.875
Hydrophobic surface: 461.87	Hydrophilic surface: 187.818

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.