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MMsINC code: MMs01023051

Type: Neutral
Formula: C₁₆H₁₇F₃N₄

SMILES:

FC(F)(F)c1nc(nc2c1CCCCC2)NCc1cccnc1

InChI:

InChI=1/C16H17F3N4/c17-16(18,19)14-12-6-2-1-3-7-13(12)22-15(23-14)21-10-11-5-4-8-20-9-11/h4-5,8-9H,1-3,6-7,10H2,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1651 kcal/mol

Physical Properties
Molecular Weight: 322.334 g/mol	logS: -4.0092	SlogP: 4.34924	Reactive groups: 0

Topological Properties
Globularity: 0.0565524	Sterimol/B1: 2.56712	Sterimol/B2: 3.69671	Sterimol/B3: 4.63948
Sterimol/B4: 5.92193	Sterimol/L: 16.2533

Surface and Volume Properties
Accessible surface: 537.625	Positive charged surface: 341.612	Negative charged surface: 196.013	Volume: 283.375
Hydrophobic surface: 381.619	Hydrophilic surface: 156.006

Pharmacophoric Properties
Hydrogen bond donors: 1	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.