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MMsINC code: MMs03085062

Type: Neutral
Formula: C₁₇H₁₅N₃O₆

SMILES:

Oc1ccc(N=Nc2ccc(cc2)C(=O)NCCC(O)=O)cc1C(O)=O

InChI:

InChI=1/C17H15N3O6/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23/h1-6,9,21H,7-8H2,(H,18,24)(H,22,23)(H,25,26)/b20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2598 kcal/mol

Physical Properties
Molecular Weight: 357.322 g/mol	logS: -2.90902	SlogP: 2.7103	Reactive groups: 0

Topological Properties
Globularity: 0.00324956	Sterimol/B1: 2.3415	Sterimol/B2: 2.40913	Sterimol/B3: 2.41995
Sterimol/B4: 8.09107	Sterimol/L: 20.6439

Surface and Volume Properties
Accessible surface: 616.344	Positive charged surface: 354.173	Negative charged surface: 262.171	Volume: 309.875
Hydrophobic surface: 345.165	Hydrophilic surface: 271.179

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 8	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

MMs03085063
PUBCHEM-ZINC03952881