MMsINC Database Search


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MMsINC code: MMs02174758

Type: Neutral
Formula: C₁₅H₉F₆N₃O₂

SMILES:

FC(F)(F)c1cc(ccc1)/C(=N\OC(=O)c1nc(ccc1)C(F)(F)F)/N

InChI:

InChI=1/C15H9F6N3O2/c16-14(17,18)9-4-1-3-8(7-9)12(22)24-26-13(25)10-5-2-6-11(23-10)15(19,20)21/h1-7H,(H2,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.207 kcal/mol

Physical Properties
Molecular Weight: 377.244 g/mol	logS: -5.08903	SlogP: 4.2195	Reactive groups: 0

Topological Properties
Globularity: 0.00743953	Sterimol/B1: 2.15643	Sterimol/B2: 2.53789	Sterimol/B3: 2.81583
Sterimol/B4: 6.4256	Sterimol/L: 17.1236

Surface and Volume Properties
Accessible surface: 558.812	Positive charged surface: 194.534	Negative charged surface: 364.278	Volume: 278.125
Hydrophobic surface: 240.022	Hydrophilic surface: 318.79

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.