MMsINC Database Search


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MMsINC code: MMs00566099

Type: Neutral
Formula: C₁₇H₁₆F₃N₃O₂

SMILES:

FC(F)(F)c1[nH]c2c(n1)cccc2NCc1cc(OC)c(OC)cc1

InChI:

InChI=1/C17H16F3N3O2/c1-24-13-7-6-10(8-14(13)25-2)9-21-11-4-3-5-12-15(11)23-16(22-12)17(18,19)20/h3-8,21H,9H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8546 kcal/mol

Physical Properties
Molecular Weight: 351.328 g/mol	logS: -4.35807	SlogP: 4.7889	Reactive groups: 0

Topological Properties
Globularity: 0.15333	Sterimol/B1: 2.64849	Sterimol/B2: 3.98959	Sterimol/B3: 6.70029
Sterimol/B4: 6.91664	Sterimol/L: 16.0721

Surface and Volume Properties
Accessible surface: 595.678	Positive charged surface: 357.045	Negative charged surface: 238.633	Volume: 301.25
Hydrophobic surface: 413.918	Hydrophilic surface: 181.76

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.