MMsINC Database Search


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MMsINC code: MMs01339173

Type: Neutral
Formula: C₁₅H₁₀F₆N₄O₃

SMILES:

FC(F)(F)C(=O)Nc1nc(ncc1-c1ccc(OC)cc1)NC(=O)C(F)(F)F

InChI:

InChI=1/C15H10F6N4O3/c1-28-8-4-2-7(3-5-8)9-6-22-13(25-12(27)15(19,20)21)24-10(9)23-11(26)14(16,17)18/h2-6H,1H3,(H2,22,23,24,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.156 kcal/mol

Physical Properties
Molecular Weight: 408.258 g/mol	logS: -6.24766	SlogP: 3.9936	Reactive groups: 0

Topological Properties
Globularity: 0.0401408	Sterimol/B1: 2.51497	Sterimol/B2: 3.5476	Sterimol/B3: 3.84987
Sterimol/B4: 7.53136	Sterimol/L: 17.3722

Surface and Volume Properties
Accessible surface: 585.93	Positive charged surface: 260.679	Negative charged surface: 321.357	Volume: 298.625
Hydrophobic surface: 242.603	Hydrophilic surface: 343.327

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.