NCID-ZINC05663229

MMsINC code: MMs02484155

• Type: Neutral
• Formula: C₂₃H₂₃N₅O₈
• SMILES: O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1n1c2ncnc(NC(=O)c3ccccc3)c2nc1
• InChI: InChI=1/C23H23N5O8/c1-12(29)33-9-16-18(34-13(2)30)19(35-14(3)31)23(36-16)28-11-26-17-20(24-10-25-21(17)28)27-22(32)15-7-5-4-6-8-15/h4-8,10-11,16,18-19,23H,9H2,1-3H3,(H,24,25,27,32)/t16-,18+,19-,23+/m0/s1

Potential Energy
Epot(MMFF94)=126.248 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 497.464 g/mol
• logS: -5.066
• SlogP: 1.498
• Reactive groups: 0

Topological Properties

• Globularity: 0.0551607
• Sterimol/B1: 2.03295
• Sterimol/B2: 2.95224
• Sterimol/B3: 5.2464
• Sterimol/B4: 11.543
• Sterimol/L: 20.104

Surface and Volume Properties

• Accessible surface: 766.716
• Positive charged surface: 466.106
• Negative charged surface: 300.61
• Volume: 434.25
• Hydrophobic surface: 543.17
• Hydrophilic surface: 223.546

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 8
• 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: 1
• Oprea's lead like rule: 0