MMsINC Database Search


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MMsINC code: MMs00561903

Type: Neutral
Formula: C₁₇H₁₆N₂O₆

SMILES:

O(C(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C(OC)=O)c(nc1C)C)C

InChI:

InChI=1/C17H16N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-5-7-12(8-6-11)19(22)23/h5-8H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.865 kcal/mol

Physical Properties
Molecular Weight: 344.323 g/mol	logS: -4.73359	SlogP: 2.84684	Reactive groups: 0

Topological Properties
Globularity: 0.132402	Sterimol/B1: 3.40695	Sterimol/B2: 3.79835	Sterimol/B3: 4.10055
Sterimol/B4: 9.04544	Sterimol/L: 13.5471

Surface and Volume Properties
Accessible surface: 564.527	Positive charged surface: 347.251	Negative charged surface: 215.59	Volume: 303.875
Hydrophobic surface: 422.982	Hydrophilic surface: 141.545

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.