MMsINC Database Search


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MMsINC code: MMs03134836

Type: Neutral
Formula: C₁₃H₁₉N₃O₈

SMILES:

O1C(CN=[N+]=[N-])C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC

InChI:

InChI=1/C13H19N3O8/c1-6(17)21-10-9(5-15-16-14)24-13(20-4)12(23-8(3)19)11(10)22-7(2)18/h9-13H,5H2,1-4H3/t9-,10+,11+,12+,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7815 kcal/mol

Physical Properties
Molecular Weight: 345.308 g/mol	logS: -1.3181	SlogP: 0.4631	Reactive groups: 1

Topological Properties
Globularity: 0.485899	Sterimol/B1: 2.55585	Sterimol/B2: 3.30313	Sterimol/B3: 6.20352
Sterimol/B4: 9.08836	Sterimol/L: 14.2184

Surface and Volume Properties
Accessible surface: 576.477	Positive charged surface: 348.045	Negative charged surface: 228.432	Volume: 296
Hydrophobic surface: 395.098	Hydrophilic surface: 181.379

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 5

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.