MMsINC Database Search


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MMsINC code: MMs03338976

Type: Neutral
Formula: C₁₇H₁₁F₃N₄

SMILES:

FC(F)(F)c1nc2c(n1-c1n[nH]c(c1)-c1ccccc1)cccc2

InChI:

InChI=1/C17H11F3N4/c18-17(19,20)16-21-12-8-4-5-9-14(12)24(16)15-10-13(22-23-15)11-6-2-1-3-7-11/h1-10H,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0087 kcal/mol

Physical Properties
Molecular Weight: 328.297 g/mol	logS: -5.5533	SlogP: 4.7459	Reactive groups: 0

Topological Properties
Globularity: 0.0435668	Sterimol/B1: 2.61427	Sterimol/B2: 3.37682	Sterimol/B3: 4.08969
Sterimol/B4: 6.39931	Sterimol/L: 15.4244

Surface and Volume Properties
Accessible surface: 526.786	Positive charged surface: 228.4	Negative charged surface: 298.387	Volume: 277.625
Hydrophobic surface: 355.224	Hydrophilic surface: 171.562

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.