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MMsINC code: MMs00914515

Type: Neutral
Formula: C₁₆H₂₀F₃N₃O

SMILES:

FC(F)(F)c1nc2c(n1CC(O)CN1CCCCC1)cccc2

InChI:

InChI=1/C16H20F3N3O/c17-16(18,19)15-20-13-6-2-3-7-14(13)22(15)11-12(23)10-21-8-4-1-5-9-21/h2-3,6-7,12,23H,1,4-5,8-11H2/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.48 kcal/mol

Physical Properties
Molecular Weight: 327.35 g/mol	logS: -3.03646	SlogP: 3.4798	Reactive groups: 0

Topological Properties
Globularity: 0.0968384	Sterimol/B1: 2.84798	Sterimol/B2: 3.30927	Sterimol/B3: 4.38497
Sterimol/B4: 7.19944	Sterimol/L: 15.1657

Surface and Volume Properties
Accessible surface: 543.546	Positive charged surface: 327.275	Negative charged surface: 216.271	Volume: 297.375
Hydrophobic surface: 399.342	Hydrophilic surface: 144.204

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00914516
CHEMDIV-ZINC03654638