MMsINC Database Search


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MMsINC code: MMs01715376

Type: Neutral
Formula: C₁₉H₁₆F₂N₂O₃

SMILES:

Fc1cc(F)ccc1NC(=O)COC(=O)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H16F2N2O3/c20-13-6-7-17(15(21)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)=66.6283 kcal/mol

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

Topological Properties
Globularity: 0.0538033	Sterimol/B1: 2.32313	Sterimol/B2: 2.75036	Sterimol/B3: 5.30676
Sterimol/B4: 6.4113	Sterimol/L: 19.6187

Surface and Volume Properties
Accessible surface: 624.19	Positive charged surface: 342.898	Negative charged surface: 276.322	Volume: 318
Hydrophobic surface: 490.139	Hydrophilic surface: 134.051

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.