MMsINC Database Search


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MMsINC code: MMs00051241

Type: Neutral
Formula: C₆H₅F₂NO

SMILES:

Fc1cc(N)cc(F)c1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4145 kcal/mol

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

Topological Properties
Globularity: 0.00982054	Sterimol/B1: 2.13324	Sterimol/B2: 2.20247	Sterimol/B3: 2.66532
Sterimol/B4: 5.07074	Sterimol/L: 9.24822

Surface and Volume Properties
Accessible surface: 290.029	Positive charged surface: 154.589	Negative charged surface: 135.44	Volume: 114.875
Hydrophobic surface: 180.172	Hydrophilic surface: 109.857

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.