MMsINC Database Search


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MMsINC code: MMs01315241

Type: Neutral
Formula: C₁₇H₁₃F₃N₂O₄

SMILES:

FC(F)(F)c1cc(Nc2ncccc2C(OC2CCOC2=O)=O)ccc1

InChI:

InChI=1/C17H13F3N2O4/c18-17(19,20)10-3-1-4-11(9-10)22-14-12(5-2-7-21-14)15(23)26-13-6-8-25-16(13)24/h1-5,7,9,13H,6,8H2,(H,21,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.269 kcal/mol

Physical Properties
Molecular Weight: 366.295 g/mol	logS: -4.25538	SlogP: 3.6278	Reactive groups: 0

Topological Properties
Globularity: 0.0343843	Sterimol/B1: 2.79877	Sterimol/B2: 4.41858	Sterimol/B3: 5.1773
Sterimol/B4: 6.09231	Sterimol/L: 16.5538

Surface and Volume Properties
Accessible surface: 578.627	Positive charged surface: 306.159	Negative charged surface: 272.468	Volume: 298.25
Hydrophobic surface: 369.728	Hydrophilic surface: 208.899

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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.