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MMsINC code: MMs00115355

Type: Neutral
Formula: C₁₇H₁₇N₃O₄

SMILES:

O(C)c1ccccc1NCC(=O)N\N=C\c1ccc(cc1)C(O)=O

InChI:

InChI=1/C17H17N3O4/c1-24-15-5-3-2-4-14(15)18-11-16(21)20-19-10-12-6-8-13(9-7-12)17(22)23/h2-10,18H,11H2,1H3,(H,20,21)(H,22,23)/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.555 kcal/mol

Physical Properties
Molecular Weight: 327.34 g/mol	logS: -3.38083	SlogP: 1.9556	Reactive groups: 0

Topological Properties
Globularity: 0.00262844	Sterimol/B1: 2.37482	Sterimol/B2: 2.3785	Sterimol/B3: 2.48583
Sterimol/B4: 7.46889	Sterimol/L: 20.3282

Surface and Volume Properties
Accessible surface: 614.051	Positive charged surface: 397.506	Negative charged surface: 216.545	Volume: 309.125
Hydrophobic surface: 411.45	Hydrophilic surface: 202.601

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

MMs00115356
ASINEX-ZINC00307954