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MMsINC code: MMs01529143

Type: Neutral
Formula: C₁₇H₁₃FN₂O₂

SMILES:

Fc1ccc(-n2nc(-c3ccc(cc3)C)c(c2)C(O)=O)cc1

InChI:

InChI=1/C17H13FN2O2/c1-11-2-4-12(5-3-11)16-15(17(21)22)10-20(19-16)14-8-6-13(18)7-9-14/h2-10H,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0187 kcal/mol

Physical Properties
Molecular Weight: 296.301 g/mol	logS: -4.67227	SlogP: 3.68502	Reactive groups: 0

Topological Properties
Globularity: 0.0157768	Sterimol/B1: 2.64782	Sterimol/B2: 2.76532	Sterimol/B3: 3.47108
Sterimol/B4: 7.41698	Sterimol/L: 16.4818

Surface and Volume Properties
Accessible surface: 529.724	Positive charged surface: 266.366	Negative charged surface: 263.358	Volume: 271.75
Hydrophobic surface: 416.261	Hydrophilic surface: 113.463

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01529144
ENAMINE-ZINC03888032