MMsINC Database Search


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MMsINC code: MMs00715583

Type: Neutral
Formula: C₁₇H₈ClF₅N₂O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)Nc1c(F)c(F)c(F)c(F)c1F

InChI:

InChI=1/C17H8ClF5N2O2/c1-6-9(15(25-27-6)7-4-2-3-5-8(7)18)17(26)24-16-13(22)11(20)10(19)12(21)14(16)23/h2-5H,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6774 kcal/mol

Physical Properties
Molecular Weight: 402.706 g/mol	logS: -6.91898	SlogP: 5.25122	Reactive groups: 0

Topological Properties
Globularity: 0.127793	Sterimol/B1: 2.40158	Sterimol/B2: 3.78714	Sterimol/B3: 3.9068
Sterimol/B4: 9.72811	Sterimol/L: 13.4245

Surface and Volume Properties
Accessible surface: 550.769	Positive charged surface: 205.032	Negative charged surface: 345.737	Volume: 299
Hydrophobic surface: 501.896	Hydrophilic surface: 48.873

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.