MMsINC Database Search


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MMsINC code: MMs00195881

Type: Neutral
Formula: C₁₆H₈F₆N₄O

SMILES:

FC(F)(F)c1[nH]c2cc(Oc3cc4[nH]c(nc4cc3)C(F)(F)F)ccc2n1

InChI:

InChI=1/C16H8F6N4O/c17-15(18,19)13-23-9-3-1-7(5-11(9)25-13)27-8-2-4-10-12(6-8)26-14(24-10)16(20,21)22/h1-6H,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3817 kcal/mol

Physical Properties
Molecular Weight: 386.255 g/mol	logS: -5.78373	SlogP: 5.8921	Reactive groups: 0

Topological Properties
Globularity: 0.0421537	Sterimol/B1: 2.38668	Sterimol/B2: 2.78971	Sterimol/B3: 3.45732
Sterimol/B4: 6.85762	Sterimol/L: 17.6772

Surface and Volume Properties
Accessible surface: 562.8	Positive charged surface: 206.886	Negative charged surface: 355.914	Volume: 284.75
Hydrophobic surface: 247.963	Hydrophilic surface: 314.837

Pharmacophoric Properties
Hydrogen bond donors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.