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MMsINC code: MMs01084338

Type: Ionized
Formula: C₂₁H₁₂N₃O₅-

SMILES:

O=C1N(C(=O)c2c1cc(cc2)C(=O)Nc1ccc(cc1)C(=O)[O-])c1ncccc1

InChI:

InChI=1/C21H13N3O5/c25-18(23-14-7-4-12(5-8-14)21(28)29)13-6-9-15-16(11-13)20(27)24(19(15)26)17-3-1-2-10-22-17/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)=75.8222 kcal/mol

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

Topological Properties
Globularity: 0.0133734	Sterimol/B1: 2.78818	Sterimol/B2: 3.01988	Sterimol/B3: 3.83927
Sterimol/B4: 4.77824	Sterimol/L: 21.6908

Surface and Volume Properties
Accessible surface: 627.68	Positive charged surface: 312.906	Negative charged surface: 314.774	Volume: 337.25
Hydrophobic surface: 405.753	Hydrophilic surface: 221.927

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:

MMs01084337
CHEMSTAR-ZINC03150565