MMsINC Database Search


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MMsINC code: MMs00734472

Type: Neutral
Formula: C₁₇H₁₅F₃N₂O₂

SMILES:

FC(F)(F)c1cc(NC(=O)CNC(=O)c2cc(ccc2)C)ccc1

InChI:

InChI=1/C17H15F3N2O2/c1-11-4-2-5-12(8-11)16(24)21-10-15(23)22-14-7-3-6-13(9-14)17(18,19)20/h2-9H,10H2,1H3,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5757 kcal/mol

Physical Properties
Molecular Weight: 336.313 g/mol	logS: -5.05791	SlogP: 3.69382	Reactive groups: 0

Topological Properties
Globularity: 0.0173644	Sterimol/B1: 3.06558	Sterimol/B2: 3.37878	Sterimol/B3: 3.50284
Sterimol/B4: 5.10143	Sterimol/L: 19.2224

Surface and Volume Properties
Accessible surface: 579.932	Positive charged surface: 281.179	Negative charged surface: 298.753	Volume: 291.5
Hydrophobic surface: 383.892	Hydrophilic surface: 196.04

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.