MMsINC Database Search


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MMsINC code: MMs01717550

Type: Neutral
Formula: C₁₉H₁₆F₂N₂O₃

SMILES:

Fc1ccc(F)cc1NC(=O)COC(=O)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H16F2N2O3/c20-13-6-7-15(21)17(9-13)23-18(24)11-26-19(25)8-5-12-10-22-16-4-2-1-3-14(12)16/h1-4,6-7,9-10,22H,5,8,11H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3277 kcal/mol

Physical Properties
Molecular Weight: 358.344 g/mol	logS: -4.58629	SlogP: 3.56057	Reactive groups: 1

Topological Properties
Globularity: 0.055065	Sterimol/B1: 2.32047	Sterimol/B2: 2.745	Sterimol/B3: 5.5808
Sterimol/B4: 6.39729	Sterimol/L: 19.3929

Surface and Volume Properties
Accessible surface: 624.469	Positive charged surface: 342.107	Negative charged surface: 277.392	Volume: 318
Hydrophobic surface: 490.623	Hydrophilic surface: 133.846

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.