NCID-ZINC05004719

MMsINC code: MMs02426945

• Type: Neutral
• Formula: C₂₀H₂₃N₅O₉
• SMILES: O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1n1cc(c2c1ncnc2NC(=O)C)C(=O)N
• InChI: InChI=1/C20H23N5O9/c1-8(26)24-18-14-12(17(21)30)5-25(19(14)23-7-22-18)20-16(33-11(4)29)15(32-10(3)28)13(34-20)6-31-9(2)27/h5,7,13,15-16,20H,6H2,1-4H3,(H2,21,30)(H,22,23,24,26)/t13-,15+,16-,20-/m0/s1

Potential Energy
Epot(MMFF94)=71.2418 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 477.43 g/mol
• logS: -3.90034
• SlogP: -0.092
• Reactive groups: 0

Topological Properties

• Globularity: 0.134769
• Sterimol/B1: 4.19058
• Sterimol/B2: 4.9859
• Sterimol/B3: 5.06337
• Sterimol/B4: 8.64697
• Sterimol/L: 18.3352

Surface and Volume Properties

• Accessible surface: 736.633
• Positive charged surface: 472.486
• Negative charged surface: 260.091
• Volume: 410
• Hydrophobic surface: 437.749
• Hydrophilic surface: 298.884

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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