MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01084337

Type: Neutral
Formula: C₂₁H₁₃N₃O₅

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.095 kcal/mol

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

Topological Properties
Globularity: 0.00552004	Sterimol/B1: 2.52923	Sterimol/B2: 2.70443	Sterimol/B3: 4.2642
Sterimol/B4: 4.80699	Sterimol/L: 21.543

Surface and Volume Properties
Accessible surface: 618.496	Positive charged surface: 339.858	Negative charged surface: 278.638	Volume: 335.625
Hydrophobic surface: 394.995	Hydrophilic surface: 223.501

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

search links for this molecule:

Ions/Tautomers related molecules

MMs01084338
CHEMSTAR-ZINC03150565