MMsINC Database Search


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MMsINC code: MMs01426112

Type: Neutral
Formula: C₁₆H₁₅F₃N₄O

SMILES:

FC(F)(F)c1ccc(nc1)N1CCN(CC1)C(=O)c1ncccc1

InChI:

InChI=1/C16H15F3N4O/c17-16(18,19)12-4-5-14(21-11-12)22-7-9-23(10-8-22)15(24)13-3-1-2-6-20-13/h1-6,11H,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.415 kcal/mol

Physical Properties
Molecular Weight: 336.317 g/mol	logS: -2.30006	SlogP: 2.7693	Reactive groups: 0

Topological Properties
Globularity: 0.0521139	Sterimol/B1: 2.41544	Sterimol/B2: 3.31809	Sterimol/B3: 4.67892
Sterimol/B4: 5.43031	Sterimol/L: 16.7192

Surface and Volume Properties
Accessible surface: 544.466	Positive charged surface: 326.733	Negative charged surface: 217.732	Volume: 286.375
Hydrophobic surface: 376.564	Hydrophilic surface: 167.902

Pharmacophoric Properties
Hydrogen bond donors: 0	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.