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MMsINC code: MMs00935644

Type: Neutral
Formula: C₂₁H₁₃N₃O₅

SMILES:

O=C1N(C(=O)c2c1cc(cc2)C(=O)Nc1ccccc1C(O)=O)c1ncccc1

InChI:

InChI=1/C21H13N3O5/c25-18(23-16-6-2-1-5-14(16)21(28)29)12-8-9-13-15(11-12)20(27)24(19(13)26)17-7-3-4-10-22-17/h1-11H,(H,23,25)(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.644 kcal/mol

Physical Properties
Molecular Weight: 387.351 g/mol	logS: -4.7511	SlogP: 2.8327	Reactive groups: 0

Topological Properties
Globularity: 0.00737524	Sterimol/B1: 2.42104	Sterimol/B2: 2.70163	Sterimol/B3: 3.29353
Sterimol/B4: 6.32963	Sterimol/L: 20.0155

Surface and Volume Properties
Accessible surface: 606.51	Positive charged surface: 338.498	Negative charged surface: 268.013	Volume: 334.875
Hydrophobic surface: 405.035	Hydrophilic surface: 201.475

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs00935645
CHEMDIV-ZINC04455770