MMsINC Database Search


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MMsINC code: MMs02169495

Type: Neutral
Formula: C₁₇H₁₅F₆N₃O₂

SMILES:

FC(F)(F)C(Nc1nccc(c1)C)(NC(=O)c1ccccc1OC)C(F)(F)F

InChI:

InChI=1/C17H15F6N3O2/c1-10-7-8-24-13(9-10)25-15(16(18,19)20,17(21,22)23)26-14(27)11-5-3-4-6-12(11)28-2/h3-9H,1-2H3,(H,24,25)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.703 kcal/mol

Physical Properties
Molecular Weight: 407.314 g/mol	logS: -4.92117	SlogP: 4.90122	Reactive groups: 0

Topological Properties
Globularity: 0.391785	Sterimol/B1: 2.57405	Sterimol/B2: 3.68591	Sterimol/B3: 6.16419
Sterimol/B4: 8.55082	Sterimol/L: 12.3174

Surface and Volume Properties
Accessible surface: 556.125	Positive charged surface: 297.058	Negative charged surface: 259.067	Volume: 317.875
Hydrophobic surface: 358.314	Hydrophilic surface: 197.811

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.