MMsINC Database Search


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MMsINC code: MMs01497368

Type: Neutral
Formula: C₁₇H₁₇F₃N₄O₃

SMILES:

FC(F)(F)c1cc(NCC(=O)N\N=C\c2c(O)c(ncc2CO)C)ccc1

InChI:

InChI=1/C17H17F3N4O3/c1-10-16(27)14(11(9-25)6-21-10)7-23-24-15(26)8-22-13-4-2-3-12(5-13)17(18,19)20/h2-7,22,25,27H,8-9H2,1H3,(H,24,26)/b23-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.59 kcal/mol

Physical Properties
Molecular Weight: 382.342 g/mol	logS: -2.88192	SlogP: 2.74682	Reactive groups: 0

Topological Properties
Globularity: 0.00673409	Sterimol/B1: 1.969	Sterimol/B2: 2.59765	Sterimol/B3: 2.6795
Sterimol/B4: 8.52127	Sterimol/L: 19.4916

Surface and Volume Properties
Accessible surface: 629.204	Positive charged surface: 377.97	Negative charged surface: 251.234	Volume: 324.125
Hydrophobic surface: 340.206	Hydrophilic surface: 288.998

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.