MMsINC Database Search


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MMsINC code: MMs00023782

Type: Neutral
Formula: C₇H₅F₂NO

SMILES:

Fc1ccc(F)cc1C(=O)N

InChI:

InChI=1/C7H5F2NO/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H2,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.4232 kcal/mol

Physical Properties
Molecular Weight: 157.119 g/mol	logS: -2.22696	SlogP: 1.0637	Reactive groups: 0

Topological Properties
Globularity: 2.15745e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09845	Sterimol/B3: 3.8109
Sterimol/B4: 4.39917	Sterimol/L: 9.85574

Surface and Volume Properties
Accessible surface: 296.489	Positive charged surface: 143.102	Negative charged surface: 153.387	Volume: 126.375
Hydrophobic surface: 198.726	Hydrophilic surface: 97.763

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.