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MMsINC code: MMs00507946

Type: Neutral
Formula: C₂₂H₁₃N₃O₄

SMILES:

O=C1N(C(=O)c2c1cc(cc2)C(O)=O)c1ccc(cc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C22H13N3O4/c26-20-15-10-7-13(22(28)29)11-16(15)21(27)25(20)14-8-5-12(6-9-14)19-23-17-3-1-2-4-18(17)24-19/h1-11H,(H,23,24)(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9193 kcal/mol

Physical Properties
Molecular Weight: 383.363 g/mol	logS: -6.83335	SlogP: 3.7287	Reactive groups: 0

Topological Properties
Globularity: 2.34886e-07	Sterimol/B1: 2.09735	Sterimol/B2: 2.10362	Sterimol/B3: 3.2631
Sterimol/B4: 5.00316	Sterimol/L: 21.7363

Surface and Volume Properties
Accessible surface: 624.716	Positive charged surface: 318.453	Negative charged surface: 306.262	Volume: 342
Hydrophobic surface: 424.743	Hydrophilic surface: 199.973

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00507947
CHEMBLOCK-ZINC00716856