MMsINC Database Search


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MMsINC code: MMs02877954

Type: Neutral
Formula: C₁₅H₁₂ClF₃N₂O

SMILES:

Clc1cc(C)c(NC(=O)Nc2cc(ccc2)C(F)(F)F)cc1

InChI:

InChI=1/C15H12ClF3N2O/c1-9-7-11(16)5-6-13(9)21-14(22)20-12-4-2-3-10(8-12)15(17,18)19/h2-8H,1H3,(H2,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0969 kcal/mol

Physical Properties
Molecular Weight: 328.721 g/mol	logS: -5.20336	SlogP: 5.62272	Reactive groups: 0

Topological Properties
Globularity: 0.0479838	Sterimol/B1: 2.1664	Sterimol/B2: 2.79877	Sterimol/B3: 4.34457
Sterimol/B4: 6.52637	Sterimol/L: 16.7562

Surface and Volume Properties
Accessible surface: 527.301	Positive charged surface: 217.205	Negative charged surface: 310.096	Volume: 269.375
Hydrophobic surface: 376.152	Hydrophilic surface: 151.149

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.