MICROSOURCE-ZINC03978084

MMsINC code: MMs02188702

• 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

Potential Energy
Epot(MMFF94)=70.715 kcal/mol

MOE's Descriptors

Physical Properties

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

Topological Properties

• Globularity: 0.0577659
• Sterimol/B1: 3.22039
• Sterimol/B2: 3.28512
• Sterimol/B3: 3.4361
• Sterimol/B4: 5.78386
• Sterimol/L: 13.1093

Surface and Volume Properties

• Accessible surface: 432.854
• Positive charged surface: 307.463
• Negative charged surface: 125.391
• Volume: 209.625
• Hydrophobic surface: 107.833
• Hydrophilic surface: 325.021

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