MMsINC Database Search


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MMsINC code: MMs00022999

Type: Neutral
Formula: C₈H₈F₃N

SMILES:

FC(F)(F)c1cc(ccc1N)C

InChI:

InChI=1/C8H8F3N/c1-5-2-3-7(12)6(4-5)8(9,10)11/h2-4H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8195 kcal/mol

Physical Properties
Molecular Weight: 175.153 g/mol	logS: -2.63623	SlogP: 2.90752	Reactive groups: 0

Topological Properties
Globularity: 0.0438001	Sterimol/B1: 2.63781	Sterimol/B2: 2.6395	Sterimol/B3: 3.92597
Sterimol/B4: 4.7216	Sterimol/L: 9.53304

Surface and Volume Properties
Accessible surface: 333.392	Positive charged surface: 151.793	Negative charged surface: 181.599	Volume: 147.125
Hydrophobic surface: 190.06	Hydrophilic surface: 143.332

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.