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MMsINC code: MMs01790963

Type: Neutral
Formula: C₁₃H₁₀N₂O₆

SMILES:

O1[N+]([O-])=C(C(O)=O)C(C1C(O)=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C13H10N2O6/c16-12(17)10-9(11(13(18)19)21-15(10)20)7-5-14-8-4-2-1-3-6(7)8/h1-5,9,11,14H,(H,16,17)(H,18,19)/t9-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2533 kcal/mol

Physical Properties
Molecular Weight: 290.231 g/mol	logS: -2.61708	SlogP: 0.6858	Reactive groups: 0

Topological Properties
Globularity: 0.248487	Sterimol/B1: 2.41343	Sterimol/B2: 4.04499	Sterimol/B3: 5.48339
Sterimol/B4: 6.06935	Sterimol/L: 12.8339

Surface and Volume Properties
Accessible surface: 461.483	Positive charged surface: 239.095	Negative charged surface: 221.287	Volume: 235.875
Hydrophobic surface: 200.734	Hydrophilic surface: 260.749

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs01790964
IBS-ZINC02124265