MMsINC Database Search


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MMsINC code: MMs00115023

Type: Neutral
Formula: C₉H₇F₃N₂O₂

SMILES:

FC(F)(F)C(=O)Nc1cc(ccc1)C(=O)N

InChI:

InChI=1/C9H7F3N2O2/c10-9(11,12)8(16)14-6-3-1-2-5(4-6)7(13)15/h1-4H,(H2,13,15)(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8223 kcal/mol

Physical Properties
Molecular Weight: 232.161 g/mol	logS: -2.92208	SlogP: 1.7062	Reactive groups: 0

Topological Properties
Globularity: 0.0233298	Sterimol/B1: 2.46995	Sterimol/B2: 2.5481	Sterimol/B3: 2.92049
Sterimol/B4: 6.42572	Sterimol/L: 12.0374

Surface and Volume Properties
Accessible surface: 390.606	Positive charged surface: 159.625	Negative charged surface: 230.981	Volume: 178.125
Hydrophobic surface: 131.247	Hydrophilic surface: 259.359

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.