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MMsINC code: MMs01805979

Type: Neutral
Formula: C₁₃H₁₃N₃O₅

SMILES:

O=C1N(CC(=O)NCCC(O)=O)C(=O)Nc2c1cccc2

InChI:

InChI=1/C13H13N3O5/c17-10(14-6-5-11(18)19)7-16-12(20)8-3-1-2-4-9(8)15-13(16)21/h1-4H,5-7H2,(H,14,17)(H,15,21)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.83561 kcal/mol

Physical Properties
Molecular Weight: 291.263 g/mol	logS: -1.88224	SlogP: 0.2652	Reactive groups: 0

Topological Properties
Globularity: 0.0570697	Sterimol/B1: 2.39802	Sterimol/B2: 3.49034	Sterimol/B3: 3.89331
Sterimol/B4: 6.1264	Sterimol/L: 17.3451

Surface and Volume Properties
Accessible surface: 504.739	Positive charged surface: 304.754	Negative charged surface: 199.985	Volume: 249.25
Hydrophobic surface: 268.325	Hydrophilic surface: 236.414

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs01805980
IBS-ZINC02217306