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MMsINC code: MMs03080811

Type: Neutral
Formula: C₁₇H₁₆N₂O₅

SMILES:

Oc1ccc(N=Nc2ccc(cc2)C(OCC)=O)cc1CC(O)=O

InChI:

InChI=1/C17H16N2O5/c1-2-24-17(23)11-3-5-13(6-4-11)18-19-14-7-8-15(20)12(9-14)10-16(21)22/h3-9,20H,2,10H2,1H3,(H,21,22)/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6748 kcal/mol

Physical Properties
Molecular Weight: 328.324 g/mol	logS: -3.65554	SlogP: 3.61137	Reactive groups: 0

Topological Properties
Globularity: 0.0141928	Sterimol/B1: 2.65849	Sterimol/B2: 2.7184	Sterimol/B3: 3.52232
Sterimol/B4: 6.94309	Sterimol/L: 18.8387

Surface and Volume Properties
Accessible surface: 600.481	Positive charged surface: 366.847	Negative charged surface: 233.634	Volume: 300.375
Hydrophobic surface: 410.076	Hydrophilic surface: 190.405

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

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Ions/Tautomers related molecules

MMs03080813
PUBCHEM-ZINC03871910