MMsINC Database Search


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MMsINC code: MMs02022252

Type: Neutral
Formula: C₁₄H₁₆F₃N₃O₄

SMILES:

FC(F)(F)C1(O)N(C)C(=O)NC(C1C(OCC)=O)c1cccnc1

InChI:

InChI=1/C14H16F3N3O4/c1-3-24-11(21)9-10(8-5-4-6-18-7-8)19-12(22)20(2)13(9,23)14(15,16)17/h4-7,9-10,23H,3H2,1-2H3,(H,19,22)/t9-,10-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4115 kcal/mol

Physical Properties
Molecular Weight: 347.293 g/mol	logS: -1.58521	SlogP: 1.7233	Reactive groups: 0

Topological Properties
Globularity: 0.224976	Sterimol/B1: 2.2816	Sterimol/B2: 3.78398	Sterimol/B3: 4.41463
Sterimol/B4: 8.21625	Sterimol/L: 12.8659

Surface and Volume Properties
Accessible surface: 503.561	Positive charged surface: 317.45	Negative charged surface: 186.111	Volume: 278.5
Hydrophobic surface: 302.487	Hydrophilic surface: 201.074

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.