MMsINC Database Search


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MMsINC code: MMs00538499

Type: Neutral
Formula: C₁₇H₁₀ClF₃N₂O₂

SMILES:

Clc1ccc(cc1NC(=O)C(=O)c1c2c([nH]c1)cccc2)C(F)(F)F

InChI:

InChI=1/C17H10ClF3N2O2/c18-12-6-5-9(17(19,20)21)7-14(12)23-16(25)15(24)11-8-22-13-4-2-1-3-10(11)13/h1-8,22H,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.099 kcal/mol

Physical Properties
Molecular Weight: 366.726 g/mol	logS: -5.76696	SlogP: 4.973	Reactive groups: 0

Topological Properties
Globularity: 0.014172	Sterimol/B1: 2.52691	Sterimol/B2: 3.17126	Sterimol/B3: 4.42338
Sterimol/B4: 5.57342	Sterimol/L: 16.7446

Surface and Volume Properties
Accessible surface: 556.25	Positive charged surface: 204.033	Negative charged surface: 346.373	Volume: 292.5
Hydrophobic surface: 346.055	Hydrophilic surface: 210.195

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.