MMsINC Database Search


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MMsINC code: MMs02990194

Type: Neutral
Formula: C₁₃H₁₃F₆N₂+

SMILES:

FC(F)(F)c1cc2n(CC(F)(F)F)c([n+](c2cc1)CC)C

InChI:

InChI=1/C13H13F6N2/c1-3-20-8(2)21(7-12(14,15)16)11-6-9(13(17,18)19)4-5-10(11)20/h4-6H,3,7H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2909 kcal/mol

Physical Properties
Molecular Weight: 311.249 g/mol	logS: -4.02725	SlogP: 5.10242	Reactive groups: 0

Topological Properties
Globularity: 0.0939586	Sterimol/B1: 2.27182	Sterimol/B2: 2.32985	Sterimol/B3: 3.5957
Sterimol/B4: 8.84895	Sterimol/L: 11.5984

Surface and Volume Properties
Accessible surface: 463.998	Positive charged surface: 204.359	Negative charged surface: 259.639	Volume: 244.25
Hydrophobic surface: 217.878	Hydrophilic surface: 246.12

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.