MMsINC Database Search


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MMsINC code: MMs03538927

Type: Neutral
Formula: C₁₈H₁₃F₆N₃O

SMILES:

FC(F)(F)c1ccc(cc1)C(O)(Cn1ncnc1)c1ccc(cc1)C(F)(F)F

InChI:

InChI=1/C18H13F6N3O/c19-17(20,21)14-5-1-12(2-6-14)16(28,9-27-11-25-10-26-27)13-3-7-15(8-4-13)18(22,23)24/h1-8,10-11,28H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.811 kcal/mol

Physical Properties
Molecular Weight: 401.31 g/mol	logS: -5.32375	SlogP: 5.4527	Reactive groups: 0

Topological Properties
Globularity: 0.192499	Sterimol/B1: 2.59569	Sterimol/B2: 4.92355	Sterimol/B3: 5.00495
Sterimol/B4: 6.24923	Sterimol/L: 13.8433

Surface and Volume Properties
Accessible surface: 563.96	Positive charged surface: 231.433	Negative charged surface: 332.527	Volume: 314
Hydrophobic surface: 269.157	Hydrophilic surface: 294.803

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

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Ions/Tautomers related molecules: no related molecules available.