MMsINC Database Search


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MMsINC code: MMs01008994

Type: Neutral
Formula: C₁₇H₁₇FN₂O

SMILES:

Fc1ccc(cc1)Cn1c2c(nc1C(O)CC)cccc2

InChI:

InChI=1/C17H17FN2O/c1-2-16(21)17-19-14-5-3-4-6-15(14)20(17)11-12-7-9-13(18)10-8-12/h3-10,16,21H,2,11H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2404 kcal/mol

Physical Properties
Molecular Weight: 284.334 g/mol	logS: -3.89329	SlogP: 4.029	Reactive groups: 0

Topological Properties
Globularity: 0.140099	Sterimol/B1: 2.84943	Sterimol/B2: 3.18665	Sterimol/B3: 4.11495
Sterimol/B4: 8.11923	Sterimol/L: 12.5605

Surface and Volume Properties
Accessible surface: 498.094	Positive charged surface: 277.362	Negative charged surface: 220.732	Volume: 277.5
Hydrophobic surface: 409.662	Hydrophilic surface: 88.432

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.