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MMsINC code: MMs01338273

Type: Neutral
Formula: C₁₄H₁₁F₃N₃+

SMILES:

FC(F)(F)c1cc(N)c(-n2c3c([nH+]c2)cccc3)cc1

InChI:

InChI=1/C14H10F3N3/c15-14(16,17)9-5-6-12(10(18)7-9)20-8-19-11-3-1-2-4-13(11)20/h1-8H,18H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4342 kcal/mol

Physical Properties
Molecular Weight: 278.257 g/mol	logS: -4.27549	SlogP: 3.3571	Reactive groups: 0

Topological Properties
Globularity: 0.07628	Sterimol/B1: 2.39347	Sterimol/B2: 3.24853	Sterimol/B3: 4.04697
Sterimol/B4: 5.36501	Sterimol/L: 13.918

Surface and Volume Properties
Accessible surface: 465.127	Positive charged surface: 247.722	Negative charged surface: 217.405	Volume: 236.5
Hydrophobic surface: 254.213	Hydrophilic surface: 210.914

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

MMs01338274
ENAMINE-ZINC03263708