MMsINC Database Search


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MMsINC code: MMs00093649

Type: Neutral
Formula: C₁₆H₁₄F₃N₂+

SMILES:

FC(F)(F)c1cc2[nH+]c(n(c2cc1)Cc1ccccc1)C

InChI:

InChI=1/C16H13F3N2/c1-11-20-14-9-13(16(17,18)19)7-8-15(14)21(11)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1872 kcal/mol

Physical Properties
Molecular Weight: 291.296 g/mol	logS: -4.49094	SlogP: 4.40882	Reactive groups: 0

Topological Properties
Globularity: 0.113021	Sterimol/B1: 2.423	Sterimol/B2: 3.25858	Sterimol/B3: 3.85851
Sterimol/B4: 6.87337	Sterimol/L: 14.594

Surface and Volume Properties
Accessible surface: 489.224	Positive charged surface: 247.388	Negative charged surface: 241.836	Volume: 264.875
Hydrophobic surface: 337.725	Hydrophilic surface: 151.499

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:

Ions/Tautomers related molecules

MMs00093650
ASINEX-ZINC00216748