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MMsINC code: MMs00935645

Type: Ionized
Formula: C₂₁H₁₂N₃O₅-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1573 kcal/mol

Physical Properties
Molecular Weight: 386.343 g/mol	logS: -5.01155	SlogP: 1.498	Reactive groups: 0

Topological Properties
Globularity: 0.0299705	Sterimol/B1: 3.30327	Sterimol/B2: 3.32855	Sterimol/B3: 3.79586
Sterimol/B4: 5.15158	Sterimol/L: 20.1636

Surface and Volume Properties
Accessible surface: 608.211	Positive charged surface: 310.915	Negative charged surface: 297.296	Volume: 336.25
Hydrophobic surface: 407.875	Hydrophilic surface: 200.336

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	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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Parent related molecule:

MMs00935644
CHEMDIV-ZINC04455770