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MMsINC code: MMs02471850

Type: Neutral
Formula: C₁₇H₁₇N₃O₄

SMILES:

O(C)c1ccc(N=NC(=O)NC(Cc2ccccc2)C(O)=O)cc1

InChI:

InChI=1/C17H17N3O4/c1-24-14-9-7-13(8-10-14)19-20-17(23)18-15(16(21)22)11-12-5-3-2-4-6-12/h2-10,15H,11H2,1H3,(H,18,23)(H,21,22)/b20-19+/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8166 kcal/mol

Physical Properties
Molecular Weight: 327.34 g/mol	logS: -3.55794	SlogP: 3.18437	Reactive groups: 0

Topological Properties
Globularity: 0.0785493	Sterimol/B1: 2.41002	Sterimol/B2: 4.79442	Sterimol/B3: 5.22656
Sterimol/B4: 6.79927	Sterimol/L: 16.3661

Surface and Volume Properties
Accessible surface: 599.406	Positive charged surface: 351.788	Negative charged surface: 247.618	Volume: 306.5
Hydrophobic surface: 455.438	Hydrophilic surface: 143.968

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02471851
NCID-ZINC05541100