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MMsINC code: MMs03254670

Type: Neutral
Formula: C₁₁H₁₇N₃O₆

SMILES:

O1C(CO)C(O)C(O)C1n1cnc(C(OCC)=O)c1N

InChI:

InChI=1/C11H17N3O6/c1-2-19-11(18)6-9(12)14(4-13-6)10-8(17)7(16)5(3-15)20-10/h4-5,7-8,10,15-17H,2-3,12H2,1H3/t5-,7+,8+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.699 kcal/mol

Physical Properties
Molecular Weight: 287.272 g/mol	logS: -0.3417	SlogP: -1.651	Reactive groups: 0

Topological Properties
Globularity: 0.0491549	Sterimol/B1: 3.03077	Sterimol/B2: 3.26089	Sterimol/B3: 3.59136
Sterimol/B4: 5.75379	Sterimol/L: 15.3718

Surface and Volume Properties
Accessible surface: 497.958	Positive charged surface: 363.434	Negative charged surface: 134.524	Volume: 246.875
Hydrophobic surface: 237.162	Hydrophilic surface: 260.796

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
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

MMs03254671
PUBCHEM-ZINC05385638