MMsINC Database Search


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MMsINC code: MMs01444357

Type: Neutral
Formula: C₁₆H₁₆F₃N₃O

SMILES:

FC(F)(F)c1ccc(nc1)N(CC(=O)Nc1ccc(cc1)C)C

InChI:

InChI=1/C16H16F3N3O/c1-11-3-6-13(7-4-11)21-15(23)10-22(2)14-8-5-12(9-20-14)16(17,18)19/h3-9H,10H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6342 kcal/mol

Physical Properties
Molecular Weight: 323.318 g/mol	logS: -3.89231	SlogP: 3.79522	Reactive groups: 0

Topological Properties
Globularity: 0.0972138	Sterimol/B1: 2.80862	Sterimol/B2: 3.47883	Sterimol/B3: 4.98877
Sterimol/B4: 6.62985	Sterimol/L: 16.5343

Surface and Volume Properties
Accessible surface: 567.92	Positive charged surface: 327.656	Negative charged surface: 240.264	Volume: 288.25
Hydrophobic surface: 412.691	Hydrophilic surface: 155.229

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.