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ALFAAESAR-ZINC02578095

MMsINC code: MMs00024085

Type: Neutral
Formula: C₆H₆F₃N₂+

SMILES:

FC(F)(F)c1c[nH+]ccc1N

InChI:

InChI=1/C6H5F3N2/c7-6(8,9)4-3-11-2-1-5(4)10/h1-3H,(H2,10,11)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.6189 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 163.122 g/mol	logS: -0.87978	SlogP: 1.4132	Reactive groups: 0

Topological Properties
Globularity: 0.0413921	Sterimol/B1: 2.5814	Sterimol/B2: 2.58149	Sterimol/B3: 2.99752
Sterimol/B4: 5.18828	Sterimol/L: 9.08854

Surface and Volume Properties
Accessible surface: 297.895	Positive charged surface: 176.728	Negative charged surface: 121.167	Volume: 127
Hydrophobic surface: 89.4988	Hydrophilic surface: 208.3962

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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

MMs00024086
ALFAAESAR-ZINC02578095