MMsINC Database Search


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MMsINC code: MMs02136461

Type: Neutral
Formula: C₁₃H₁₄F₆N₂

SMILES:

FC(F)(F)C1CCN(CC1)c1ccc(cc1N)C(F)(F)F

InChI:

InChI=1/C13H14F6N2/c14-12(15,16)8-3-5-21(6-4-8)11-2-1-9(7-10(11)20)13(17,18)19/h1-2,7-8H,3-6,20H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.637 kcal/mol

Physical Properties
Molecular Weight: 312.257 g/mol	logS: -3.80142	SlogP: 4.7977	Reactive groups: 0

Topological Properties
Globularity: 0.0969698	Sterimol/B1: 2.48464	Sterimol/B2: 3.60358	Sterimol/B3: 3.63594
Sterimol/B4: 5.93859	Sterimol/L: 14.0579

Surface and Volume Properties
Accessible surface: 467.612	Positive charged surface: 215.238	Negative charged surface: 252.374	Volume: 244.875
Hydrophobic surface: 210.577	Hydrophilic surface: 257.035

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
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: no related molecules available.