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MMsINC code: MMs03294109

Type: Neutral
Formula: C₁₆H₁₄N₂O₆

SMILES:

Oc1ccccc1\C=N\C(C(O)c1ccc([N+](=O)[O-])cc1)C(O)=O

InChI:

InChI=1/C16H14N2O6/c19-13-4-2-1-3-11(13)9-17-14(16(21)22)15(20)10-5-7-12(8-6-10)18(23)24/h1-9,14-15,19-20H,(H,21,22)/b17-9+/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.854 kcal/mol

Physical Properties
Molecular Weight: 330.296 g/mol	logS: -3.47524	SlogP: 2.0016	Reactive groups: 0

Topological Properties
Globularity: 0.051185	Sterimol/B1: 2.75222	Sterimol/B2: 3.16165	Sterimol/B3: 3.66928
Sterimol/B4: 5.21203	Sterimol/L: 17.8475

Surface and Volume Properties
Accessible surface: 544.833	Positive charged surface: 281.546	Negative charged surface: 263.287	Volume: 286.125
Hydrophobic surface: 317.717	Hydrophilic surface: 227.116

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03294110
PUBCHEM-ZINC05514596