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MMsINC code: MMs02188708

Type: Neutral
Formula: C₉H₁₃N₃O₆

SMILES:

O1C(CO)C(O)C(O)C1[n+]1c[nH]c(C(=O)N)c1[O-]

InChI:

InChI=1/C9H13N3O6/c10-7(16)4-8(17)12(2-11-4)9-6(15)5(14)3(1-13)18-9/h2-3,5-6,9,13-15H,1H2,(H3,10,16,17)/t3-,5+,6+,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2841 kcal/mol

Physical Properties
Molecular Weight: 259.218 g/mol	logS: -0.03811	SlogP: -2.7481	Reactive groups: 0

Topological Properties
Globularity: 0.0933604	Sterimol/B1: 2.98749	Sterimol/B2: 3.13886	Sterimol/B3: 3.97306
Sterimol/B4: 5.03124	Sterimol/L: 13.7261

Surface and Volume Properties
Accessible surface: 436.098	Positive charged surface: 323.715	Negative charged surface: 112.384	Volume: 212.125
Hydrophobic surface: 126.266	Hydrophilic surface: 309.832

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 1	Basic groups: 2
Chiral centers: 4

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

MMs02188710
MICROSOURCE-ZINC03978085