NCID-ZINC04522570

MMsINC code: MMs02389255

• Type: Neutral
• Formula: C₁₇H₂₅N₅O₁₀
• SMILES: O1C(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1n1c2ncnc(N)c2nc1
• InChI: InChI=1/C17H25N5O10/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)10(27)13(6(2-24)30-16)32-17-12(29)9(26)8(25)5(1-23)31-17/h3-6,8-13,16-17,23-29H,1-2H2,(H2,18,19,20)/t5-,6-,8+,9+,10-,11-,12+,13+,16-,17+/m0/s1

Potential Energy
Epot(MMFF94)=154.686 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 459.412 g/mol
• logS: -0.46737
• SlogP: -4.6994
• Reactive groups: 0

Topological Properties

• Globularity: 0.12494
• Sterimol/B1: 3.10175
• Sterimol/B2: 4.95853
• Sterimol/B3: 5.86724
• Sterimol/B4: 5.92841
• Sterimol/L: 17.9471

Surface and Volume Properties

• Accessible surface: 672.142
• Positive charged surface: 539.534
• Negative charged surface: 132.608
• Volume: 376.625
• Hydrophobic surface: 246.715
• Hydrophilic surface: 425.427

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 13
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

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