MMsINC Database Search


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MMsINC code: MMs01741931

Type: Tautomer
Formula: C₇H₅F₃N₃+

SMILES:

FC(F)(F)c1[nH+]c2cccnc2[nH]1

InChI:

InChI=1/C7H4F3N3/c8-7(9,10)6-12-4-2-1-3-11-5(4)13-6/h1-3H,(H,11,12,13)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3334 kcal/mol

Physical Properties
Molecular Weight: 188.132 g/mol	logS: -2.64748	SlogP: 1.7073	Reactive groups: 0

Topological Properties
Globularity: 0.0217777	Sterimol/B1: 2.40809	Sterimol/B2: 2.70574	Sterimol/B3: 3.40555
Sterimol/B4: 3.93133	Sterimol/L: 10.5364

Surface and Volume Properties
Accessible surface: 334.589	Positive charged surface: 169.17	Negative charged surface: 165.418	Volume: 141
Hydrophobic surface: 128.274	Hydrophilic surface: 206.315

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01741930
IBS-ZINC00502649