MMsINC Database Search


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MMsINC code: MMs00019963

Type: Neutral
Formula: C₈H₈F₃N

SMILES:

FC(F)(F)c1cccc(N)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8819 kcal/mol

Physical Properties
Molecular Weight: 175.153 g/mol	logS: -2.32278	SlogP: 2.90752	Reactive groups: 0

Topological Properties
Globularity: 0.059255	Sterimol/B1: 1.99843	Sterimol/B2: 2.63358	Sterimol/B3: 2.64275
Sterimol/B4: 6.76025	Sterimol/L: 9.45194

Surface and Volume Properties
Accessible surface: 322.872	Positive charged surface: 144.765	Negative charged surface: 178.107	Volume: 144.375
Hydrophobic surface: 180.531	Hydrophilic surface: 142.341

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.