MMsINC Database Search


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MMsINC code: MMs03284292

Type: Neutral
Formula: C₈H₈F₃N

SMILES:

FC(F)(F)C(N)c1ccccc1

InChI:

InChI=1/C8H8F3N/c9-8(10,11)7(12)6-4-2-1-3-5-6/h1-5,7H,12H2/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1075 kcal/mol

Physical Properties
Molecular Weight: 175.153 g/mol	logS: -2.13279	SlogP: 2.7641	Reactive groups: 0

Topological Properties
Globularity: 0.183091	Sterimol/B1: 3.02178	Sterimol/B2: 3.53676	Sterimol/B3: 3.53851
Sterimol/B4: 3.86986	Sterimol/L: 10.3121

Surface and Volume Properties
Accessible surface: 333.293	Positive charged surface: 147.791	Negative charged surface: 185.502	Volume: 147.375
Hydrophobic surface: 187.767	Hydrophilic surface: 145.526

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.