MMsINC Database Search


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MMsINC code: MMs01206073

Type: Neutral
Formula: C₁₅H₁₆F₃N₃O

SMILES:

FC(F)(F)c1n(ncc1C(=O)NC(C)C)Cc1ccccc1

InChI:

InChI=1/C15H16F3N3O/c1-10(2)20-14(22)12-8-19-21(13(12)15(16,17)18)9-11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4394 kcal/mol

Physical Properties
Molecular Weight: 311.307 g/mol	logS: -3.49285	SlogP: 3.6663	Reactive groups: 0

Topological Properties
Globularity: 0.0992703	Sterimol/B1: 2.66904	Sterimol/B2: 2.95136	Sterimol/B3: 5.05306
Sterimol/B4: 5.73925	Sterimol/L: 15.0062

Surface and Volume Properties
Accessible surface: 526.52	Positive charged surface: 301.058	Negative charged surface: 225.462	Volume: 275.625
Hydrophobic surface: 357.272	Hydrophilic surface: 169.248

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.