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OAKWOOD-ZINC02540037

MMsINC code: MMs02545582

Type: Tautomer
Formula: C₆H₆F₃N₂+

SMILES:

FC(F)(F)c1ccc[nH+]c1N

InChI:

InChI=1/C6H5F3N2/c7-6(8,9)4-2-1-3-11-5(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)=21.0143 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: 0.041778	Sterimol/B1: 2.58369	Sterimol/B2: 2.58401	Sterimol/B3: 2.8856
Sterimol/B4: 5.33073	Sterimol/L: 8.98901

Surface and Volume Properties
Accessible surface: 302.585	Positive charged surface: 165.363	Negative charged surface: 137.222	Volume: 126.625
Hydrophobic surface: 100.018	Hydrophilic surface: 202.567

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:

MMs02545581
OAKWOOD-ZINC02540037