MMsINC Database Search


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MMsINC code: MMs00679041

Type: Neutral
Formula: C₁₅H₁₀F₆N₂O₂

SMILES:

FC(F)(F)C(O)(C(F)(F)F)c1ccc(NC(=O)c2ccncc2)cc1

InChI:

InChI=1/C15H10F6N2O2/c16-14(17,18)13(25,15(19,20)21)10-1-3-11(4-2-10)23-12(24)9-5-7-22-8-6-9/h1-8,25H,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.129 kcal/mol

Physical Properties
Molecular Weight: 364.245 g/mol	logS: -4.03373	SlogP: 4.7974	Reactive groups: 0

Topological Properties
Globularity: 0.0486551	Sterimol/B1: 2.54935	Sterimol/B2: 3.36082	Sterimol/B3: 4.2378
Sterimol/B4: 5.22814	Sterimol/L: 15.8685

Surface and Volume Properties
Accessible surface: 513.398	Positive charged surface: 229.022	Negative charged surface: 284.377	Volume: 270.375
Hydrophobic surface: 264.709	Hydrophilic surface: 248.689

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.