NCID-ZINC04877298

MMsINC code: MMs02411354

• Type: Neutral
• Formula: C₁₀H₁₃N₅O₆
• SMILES: O1C(CO)C(O)C(O)C1N/1C=2N=CNC(=O)C=2N\C\1=N/O
• InChI: InChI=1/C10H13N5O6/c16-1-3-5(17)6(18)9(21-3)15-7-4(13-10(15)14-20)8(19)12-2-11-7/h2-3,5-6,9,16-18,20H,1H2,(H,13,14)(H,11,12,19)/t3-,5+,6+,9-/m0/s1

Potential Energy
Epot(MMFF94)=111.849 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 299.243 g/mol
• logS: -0.41964
• SlogP: -3.597
• Reactive groups: 0

Topological Properties

• Globularity: 0.111576
• Sterimol/B1: 2.53257
• Sterimol/B2: 3.20774
• Sterimol/B3: 3.61708
• Sterimol/B4: 8.21748
• Sterimol/L: 12.4593

Surface and Volume Properties

• Accessible surface: 463.252
• Positive charged surface: 356.193
• Negative charged surface: 107.058
• Volume: 236.25
• Hydrophobic surface: 123.5
• Hydrophilic surface: 339.752

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0