MMsINC Database Search


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MMsINC code: MMs02997908

Type: Neutral
Formula: C₁₉H₁₅F₃N₂O₂

SMILES:

FC(F)(F)c1ccccc1C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O

InChI:

InChI=1/C19H15F3N2O2/c20-19(21,22)13-7-3-1-6-11(13)16-17-12(9-15(24-16)18(25)26)10-5-2-4-8-14(10)23-17/h1-8,15-16,23-24H,9H2,(H,25,26)/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4935 kcal/mol

Physical Properties
Molecular Weight: 360.335 g/mol	logS: -4.57236	SlogP: 4.28197	Reactive groups: 0

Topological Properties
Globularity: 0.100358	Sterimol/B1: 3.34367	Sterimol/B2: 4.06129	Sterimol/B3: 4.18219
Sterimol/B4: 7.94859	Sterimol/L: 14.1445

Surface and Volume Properties
Accessible surface: 545.447	Positive charged surface: 267.969	Negative charged surface: 273.261	Volume: 304.875
Hydrophobic surface: 347.288	Hydrophilic surface: 198.159

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

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.