NCID-ZINC05758756

MMsINC code: MMs02494961

• Type: Neutral
• Formula: C₂₆H₂₄N₆O₁₀
• SMILES: O1C(CN=[N+]=[N-])C(O)C(N=[N+]=[N-])CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(O)ccc3)c2O)C(=O)C
• InChI: InChI=1/C26H24N6O10/c1-9(33)26(40)6-11-18(14(7-26)41-16-5-12(30-32-28)23(37)15(42-16)8-29-31-27)25(39)20-19(22(11)36)21(35)10-3-2-4-13(34)17(10)24(20)38/h2-4,12,14-16,23,34,36-37,39-40H,5-8H2,1H3/t12-,14-,15-,16-,23-,26+/m1/s1

Potential Energy
Epot(MMFF94)=181.205 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 580.51 g/mol
• logS: -3.94084
• SlogP: 2.46337
• Reactive groups: 1

Topological Properties

• Globularity: 0.153802
• Sterimol/B1: 2.27909
• Sterimol/B2: 6.73771
• Sterimol/B3: 6.76711
• Sterimol/B4: 12.0765
• Sterimol/L: 17.5656

Surface and Volume Properties

• Accessible surface: 797.468
• Positive charged surface: 441.276
• Negative charged surface: 356.192
• Volume: 474.375
• Hydrophobic surface: 380.19
• Hydrophilic surface: 417.278

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 14
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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