MMsINC Database Search


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MMsINC code: MMs01771048

Type: Neutral
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)=76.891 kcal/mol

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

Topological Properties
Globularity: 0.179194	Sterimol/B1: 3.33421	Sterimol/B2: 3.89821	Sterimol/B3: 5.90003
Sterimol/B4: 7.34697	Sterimol/L: 16.1623

Surface and Volume Properties
Accessible surface: 590.911	Positive charged surface: 383.795	Negative charged surface: 207.116	Volume: 356.5
Hydrophobic surface: 459.786	Hydrophilic surface: 131.125

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

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Ions/Tautomers related molecules

MMs01771050
IBS-ZINC01481156