MMsINC Database Search


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MMsINC code: MMs01220086

Type: Neutral
Formula: C₁₇H₁₇F₃N₄O₂

SMILES:

FC(F)(F)c1n(ncc1C(=O)N1CCN(CC1)C(=O)C)-c1ccccc1

InChI:

InChI=1/C17H17F3N4O2/c1-12(25)22-7-9-23(10-8-22)16(26)14-11-21-24(15(14)17(18,19)20)13-5-3-2-4-6-13/h2-6,11H,7-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8805 kcal/mol

Physical Properties
Molecular Weight: 366.343 g/mol	logS: -3.01118	SlogP: 2.5069	Reactive groups: 0

Topological Properties
Globularity: 0.05781	Sterimol/B1: 2.36496	Sterimol/B2: 2.78689	Sterimol/B3: 4.56205
Sterimol/B4: 6.62554	Sterimol/L: 16.957

Surface and Volume Properties
Accessible surface: 559.532	Positive charged surface: 320.243	Negative charged surface: 239.29	Volume: 313.375
Hydrophobic surface: 405.995	Hydrophilic surface: 153.537

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.