NCID-ZINC05048981

MMsINC code: MMs02432945

• Type: Neutral
• Formula: C₂₄H₂₅N₅O₈
• SMILES: O1C(C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1n1c2ncnc(NC(=O)c3ccccc3)c2nc1
• InChI: InChI=1/C24H25N5O8/c1-12-18(35-13(2)30)19(36-14(3)31)20(37-15(4)32)24(34-12)29-11-27-17-21(25-10-26-22(17)29)28-23(33)16-8-6-5-7-9-16/h5-12,18-20,24H,1-4H3,(H,25,26,28,33)/t12-,18-,19+,20+,24-/m1/s1

Potential Energy
Epot(MMFF94)=112.594 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 511.491 g/mol
• logS: -5.39321
• SlogP: 1.8865
• Reactive groups: 0

Topological Properties

• Globularity: 0.073734
• Sterimol/B1: 2.22303
• Sterimol/B2: 3.83478
• Sterimol/B3: 6.17612
• Sterimol/B4: 8.89591
• Sterimol/L: 21.7908

Surface and Volume Properties

• Accessible surface: 790.95
• Positive charged surface: 503.562
• Negative charged surface: 287.387
• Volume: 450.25
• Hydrophobic surface: 582.622
• Hydrophilic surface: 208.328

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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