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MMsINC code: MMs01223413

Type: Neutral
Formula: C₁₂H₁₈F₃N₃+2

SMILES:

FC(F)(F)c1ccc([nH+]c1)N1CC[NH+](CC1)CC

InChI:

InChI=1/C12H16F3N3/c1-2-17-5-7-18(8-6-17)11-4-3-10(9-16-11)12(13,14)15/h3-4,9H,2,5-8H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6261 kcal/mol

Physical Properties
Molecular Weight: 261.291 g/mol	logS: -1.74712	SlogP: 0.5558	Reactive groups: 0

Topological Properties
Globularity: 0.0562984	Sterimol/B1: 3.12477	Sterimol/B2: 3.22363	Sterimol/B3: 3.52924
Sterimol/B4: 4.32398	Sterimol/L: 15.3545

Surface and Volume Properties
Accessible surface: 470.913	Positive charged surface: 316.705	Negative charged surface: 154.208	Volume: 239.75
Hydrophobic surface: 271.869	Hydrophilic surface: 199.044

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

MMs01223414
ENAMINE-ZINC00084676