MMsINC Database Search


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MMsINC code: MMs00109062

Type: Tautomer
Formula: C₈H₇F₂N₂+

SMILES:

FC(F)c1[nH+]c2c([nH]1)cccc2

InChI:

InChI=1/C8H6F2N2/c9-7(10)8-11-5-3-1-2-4-6(5)12-8/h1-4,7H,(H,11,12)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5437 kcal/mol

Physical Properties
Molecular Weight: 169.154 g/mol	logS: -2.11368	SlogP: 2.0151	Reactive groups: 0

Topological Properties
Globularity: 0.0167225	Sterimol/B1: 2.0974	Sterimol/B2: 2.58934	Sterimol/B3: 3.30732
Sterimol/B4: 4.71943	Sterimol/L: 10.438

Surface and Volume Properties
Accessible surface: 335.129	Positive charged surface: 184.722	Negative charged surface: 150.407	Volume: 142.875
Hydrophobic surface: 182.058	Hydrophilic surface: 153.071

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

search links for this molecule:

Parent related molecule:

MMs00109061
ASINEX-ZINC00286488