MMsINC Database Search


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MMsINC code: MMs00055082

Type: Neutral
Formula: C₈H₁₁F₃N₃+

SMILES:

FC(F)(F)c1cc(N)c[nH+]c1N(C)C

InChI:

InChI=1/C8H10F3N3/c1-14(2)7-6(8(9,10)11)3-5(12)4-13-7/h3-4H,12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.363 kcal/mol

Physical Properties
Molecular Weight: 206.191 g/mol	logS: -1.11845	SlogP: 1.4792	Reactive groups: 0

Topological Properties
Globularity: 0.105688	Sterimol/B1: 2.36634	Sterimol/B2: 4.21336	Sterimol/B3: 4.29771
Sterimol/B4: 4.32603	Sterimol/L: 10.6842

Surface and Volume Properties
Accessible surface: 368.733	Positive charged surface: 261.029	Negative charged surface: 107.705	Volume: 173.875
Hydrophobic surface: 187.849	Hydrophilic surface: 180.884

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00055083
APOLLO-ZINC02576657