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ALFAAESAR-ZINC02555152

MMsINC code: MMs00023567

Type: Tautomer
Formula: C₆H₆F₃N₂+

SMILES:

FC(F)(F)c1cc([nH+]cc1)N

InChI:

InChI=1/C6H5F3N2/c7-6(8,9)4-1-2-11-5(10)3-4/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)=26.8507 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 163.122 g/mol	logS: -1.19104	SlogP: 1.4132	Reactive groups: 0

Topological Properties
Globularity: 0.0333724	Sterimol/B1: 2.12832	Sterimol/B2: 2.76907	Sterimol/B3: 3.03905
Sterimol/B4: 4.7897	Sterimol/L: 9.58791

Surface and Volume Properties
Accessible surface: 313.213	Positive charged surface: 167.361	Negative charged surface: 145.852	Volume: 128.5
Hydrophobic surface: 88.9121	Hydrophilic surface: 224.3009

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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Parent related molecule:

MMs00023566
ALFAAESAR-ZINC02555152