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MMsINC code: MMs03303215

Type: Neutral
Formula: C₉H₁₃N₃O₆

SMILES:

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

InChI:

InChI=1/C9H13N3O6/c10-7-4(9(16)17)11-2-12(7)8-6(15)5(14)3(1-13)18-8/h2-3,5-6,8,13-15H,1,10H2,(H,16,17)/t3-,5+,6+,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.225 kcal/mol

Physical Properties
Molecular Weight: 259.218 g/mol	logS: 0.39784	SlogP: -2.1295	Reactive groups: 0

Topological Properties
Globularity: 0.076455	Sterimol/B1: 2.7028	Sterimol/B2: 3.1247	Sterimol/B3: 3.53606
Sterimol/B4: 6.08335	Sterimol/L: 12.7987

Surface and Volume Properties
Accessible surface: 427.144	Positive charged surface: 294.369	Negative charged surface: 132.775	Volume: 210.75
Hydrophobic surface: 130.17	Hydrophilic surface: 296.974

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 7	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

MMs03303216
PUBCHEM-ZINC05544697