MMsINC Database Search


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MMsINC code: MMs03493361

Type: Neutral
Formula: C₁₇H₁₂F₃N₄+

SMILES:

FC(F)(F)c1[n+](c2c([nH]1)cccc2)-c1n[nH]c(c1)-c1ccccc1

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)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0593 kcal/mol

Physical Properties
Molecular Weight: 329.305 g/mol	logS: -5.52891	SlogP: 4.165	Reactive groups: 0

Topological Properties
Globularity: 0.0438257	Sterimol/B1: 2.61854	Sterimol/B2: 3.43366	Sterimol/B3: 4.27407
Sterimol/B4: 6.21157	Sterimol/L: 15.3697

Surface and Volume Properties
Accessible surface: 526.242	Positive charged surface: 251.05	Negative charged surface: 275.192	Volume: 279.75
Hydrophobic surface: 339.551	Hydrophilic surface: 186.691

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.