MMsINC Database Search


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MMsINC code: MMs02883902

Type: Neutral
Formula: C₁₇H₁₄F₄N₃O₂+

SMILES:

FC(OC)(C(=O)Nc1[n+]2c([nH]c1-c1ccccc1)cccc2)C(F)(F)F

InChI:

InChI=1/C17H13F4N3O2/c1-26-16(18,17(19,20)21)15(25)23-14-13(11-7-3-2-4-8-11)22-12-9-5-6-10-24(12)14/h2-10H,1H3,(H,23,25)/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.163 kcal/mol

Physical Properties
Molecular Weight: 368.31 g/mol	logS: -6.09671	SlogP: 4.0732	Reactive groups: 1

Topological Properties
Globularity: 0.144942	Sterimol/B1: 1.969	Sterimol/B2: 2.46382	Sterimol/B3: 5.70622
Sterimol/B4: 9.37861	Sterimol/L: 13.1297

Surface and Volume Properties
Accessible surface: 557.176	Positive charged surface: 299.098	Negative charged surface: 258.079	Volume: 301.75
Hydrophobic surface: 375.338	Hydrophilic surface: 181.838

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
Chiral centers: 1

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.