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MMsINC code: MMs00565783

Type: Tautomer
Formula: C₁₇H₁₆FN₃O₃

SMILES:

Fc1cc(ccc1)C\1N(CCc2nc[nH]c2)C(=O)C(=O)/C/1=C(\O)/C

InChI:

InChI=1/C17H16FN3O3/c1-10(22)14-15(11-3-2-4-12(18)7-11)21(17(24)16(14)23)6-5-13-8-19-9-20-13/h2-4,7-9,15,22H,5-6H2,1H3,(H,19,20)/b14-10+/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1336 kcal/mol

Physical Properties
Molecular Weight: 329.331 g/mol	logS: -2.98355	SlogP: 2.17137	Reactive groups: 1

Topological Properties
Globularity: 0.126888	Sterimol/B1: 3.64822	Sterimol/B2: 4.03396	Sterimol/B3: 4.13668
Sterimol/B4: 6.90041	Sterimol/L: 15.1389

Surface and Volume Properties
Accessible surface: 534.607	Positive charged surface: 309.165	Negative charged surface: 225.443	Volume: 293.75
Hydrophobic surface: 370.734	Hydrophilic surface: 163.873

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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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Parent related molecule:

MMs00565780
CHEMBLOCK-ZINC04625906