MMsINC Database Search


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MMsINC code: MMs00051240

Type: Neutral
Formula: C₆H₅F₂NO

SMILES:

Fc1cc(O)c(F)cc1N

InChI:

InChI=1/C6H5F2NO/c7-3-2-6(10)4(8)1-5(3)9/h1-2,10H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2794 kcal/mol

Physical Properties
Molecular Weight: 145.108 g/mol	logS: -1.33377	SlogP: 1.2526	Reactive groups: 0

Topological Properties
Globularity: 0.00978569	Sterimol/B1: 2.13063	Sterimol/B2: 2.20584	Sterimol/B3: 2.58418
Sterimol/B4: 5.04373	Sterimol/L: 9.24478

Surface and Volume Properties
Accessible surface: 287.943	Positive charged surface: 156.494	Negative charged surface: 131.448	Volume: 114.5
Hydrophobic surface: 179.065	Hydrophilic surface: 108.878

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.