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MMsINC code: MMs01771051

Type: Tautomer
Formula: C₂₂H₁₆FN₃O₄

SMILES:

Fc1ccccc1C\1N(C(=O)C(=O)/C/1=C(\O)/c1ccc(OC)cc1)c1ncccn1

InChI:

InChI=1/C22H16FN3O4/c1-30-14-9-7-13(8-10-14)19(27)17-18(15-5-2-3-6-16(15)23)26(21(29)20(17)28)22-24-11-4-12-25-22/h2-12,18,27H,1H3/b19-17+/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5052 kcal/mol

Physical Properties
Molecular Weight: 405.385 g/mol	logS: -5.53642	SlogP: 3.3461	Reactive groups: 1

Topological Properties
Globularity: 0.0672908	Sterimol/B1: 3.66428	Sterimol/B2: 4.17761	Sterimol/B3: 4.85238
Sterimol/B4: 6.19249	Sterimol/L: 18.4499

Surface and Volume Properties
Accessible surface: 621.867	Positive charged surface: 394.122	Negative charged surface: 227.746	Volume: 356.375
Hydrophobic surface: 516.294	Hydrophilic surface: 105.573

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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

search links for this molecule:

Parent related molecule:

MMs01771048
IBS-ZINC01481156