MMsINC Database Search


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MMsINC code: MMs01224627

Type: Neutral
Formula: C₉H₉F₂N₂+

SMILES:

FC(F)n1c2c([nH+]c1C)cccc2

InChI:

InChI=1/C9H8F2N2/c1-6-12-7-4-2-3-5-8(7)13(6)9(10)11/h2-5,9H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.9332 kcal/mol

Physical Properties
Molecular Weight: 183.181 g/mol	logS: -1.75036	SlogP: 2.25442	Reactive groups: 0

Topological Properties
Globularity: 0.0295668	Sterimol/B1: 2.46355	Sterimol/B2: 2.52108	Sterimol/B3: 3.07924
Sterimol/B4: 5.22656	Sterimol/L: 10.4817

Surface and Volume Properties
Accessible surface: 350.737	Positive charged surface: 203.373	Negative charged surface: 147.364	Volume: 162.5
Hydrophobic surface: 243.058	Hydrophilic surface: 107.679

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

MMs01224628
ENAMINE-ZINC00125651