MMsINC Database Search


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MMsINC code: MMs00547156

Type: Neutral
Formula: C₁₁H₁₆F₃N₃+2

SMILES:

FC(F)(F)c1ccc([nH+]c1)N1CCC([NH3+])CC1

InChI:

InChI=1/C11H14F3N3/c12-11(13,14)8-1-2-10(16-7-8)17-5-3-9(15)4-6-17/h1-2,7,9H,3-6,15H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9945 kcal/mol

Physical Properties
Molecular Weight: 247.264 g/mol	logS: -1.61692	SlogP: 1.0417	Reactive groups: 0

Topological Properties
Globularity: 0.0867047	Sterimol/B1: 2.45404	Sterimol/B2: 3.0502	Sterimol/B3: 4.01076
Sterimol/B4: 4.96563	Sterimol/L: 13.4957

Surface and Volume Properties
Accessible surface: 443.25	Positive charged surface: 299.782	Negative charged surface: 143.469	Volume: 219.125
Hydrophobic surface: 223.585	Hydrophilic surface: 219.665

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

MMs00547158
CHEMBLOCK-ZINC04299050