MMsINC Database Search


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MMsINC code: MMs03077161

Type: Neutral
Formula: C₁₇H₁₇F₃N₆O

SMILES:

FC(F)(F)c1cc(NCc2cnc3nc(nc(N)c3c2C)N)cc(OC)c1

InChI:

InChI=1/C17H17F3N6O/c1-8-9(7-24-15-13(8)14(21)25-16(22)26-15)6-23-11-3-10(17(18,19)20)4-12(5-11)27-2/h3-5,7,23H,6H2,1-2H3,(H4,21,22,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3962 kcal/mol

Physical Properties
Molecular Weight: 378.358 g/mol	logS: -5.61331	SlogP: 3.71502	Reactive groups: 0

Topological Properties
Globularity: 0.0834672	Sterimol/B1: 2.4672	Sterimol/B2: 4.41971	Sterimol/B3: 5.1059
Sterimol/B4: 5.62137	Sterimol/L: 17.7522

Surface and Volume Properties
Accessible surface: 598.044	Positive charged surface: 365.726	Negative charged surface: 226.066	Volume: 317.625
Hydrophobic surface: 272.228	Hydrophilic surface: 325.816

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.