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MMsINC code: MMs03571075

Type: Neutral
Formula: C₁₃H₁₅N₃O₆

SMILES:

O1C(=O)C(\C=N\C(Cc2[nH]cnc2)C(O)=O)C(OC1(C)C)=O

InChI:

InChI=1/C13H15N3O6/c1-13(2)21-11(19)8(12(20)22-13)5-15-9(10(17)18)3-7-4-14-6-16-7/h4-6,8-9H,3H2,1-2H3,(H,14,16)(H,17,18)/b15-5+/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4454 kcal/mol

Physical Properties
Molecular Weight: 309.278 g/mol	logS: -1.73225	SlogP: -0.07153	Reactive groups: 0

Topological Properties
Globularity: 0.138329	Sterimol/B1: 2.9428	Sterimol/B2: 4.70393	Sterimol/B3: 4.97952
Sterimol/B4: 5.63961	Sterimol/L: 12.7247

Surface and Volume Properties
Accessible surface: 514.656	Positive charged surface: 322.57	Negative charged surface: 192.086	Volume: 265.625
Hydrophobic surface: 250.755	Hydrophilic surface: 263.901

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03571076
PUBCHEM-ZINC06159960