MMsINC Database Search


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MMsINC code: MMs02812219

Type: Neutral
Formula: C₁₇H₁₇F₃N₆O

SMILES:

FC(F)(F)c1cc(NCc2cnc3nc(nc(N)c3c2C)N)c(OC)cc1

InChI:

InChI=1/C17H17F3N6O/c1-8-9(7-24-15-13(8)14(21)25-16(22)26-15)6-23-11-5-10(17(18,19)20)3-4-12(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)=89.4572 kcal/mol

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

Topological Properties
Globularity: 0.101731	Sterimol/B1: 2.59418	Sterimol/B2: 4.62128	Sterimol/B3: 5.97828
Sterimol/B4: 6.3113	Sterimol/L: 17.1763

Surface and Volume Properties
Accessible surface: 595.996	Positive charged surface: 369.05	Negative charged surface: 220.695	Volume: 316.375
Hydrophobic surface: 280.212	Hydrophilic surface: 315.784

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.