MMsINC Database Search


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MMsINC code: MMs02289810

Type: Neutral
Formula: C₁₆H₁₃F₆N₃O

SMILES:

FC(F)(F)C(Nc1nccc(c1)C)(NC(=O)c1ccccc1)C(F)(F)F

InChI:

InChI=1/C16H13F6N3O/c1-10-7-8-23-12(9-10)24-14(15(17,18)19,16(20,21)22)25-13(26)11-5-3-2-4-6-11/h2-9H,1H3,(H,23,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.386 kcal/mol

Physical Properties
Molecular Weight: 377.288 g/mol	logS: -4.87079	SlogP: 4.89262	Reactive groups: 0

Topological Properties
Globularity: 0.298137	Sterimol/B1: 2.56056	Sterimol/B2: 2.97322	Sterimol/B3: 5.39438
Sterimol/B4: 8.30571	Sterimol/L: 12.558

Surface and Volume Properties
Accessible surface: 517.396	Positive charged surface: 235.251	Negative charged surface: 282.145	Volume: 293.875
Hydrophobic surface: 318.578	Hydrophilic surface: 198.818

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.