NCID-ZINC04523095

MMsINC code: MMs02389576

• Type: Neutral
• Formula: C₁₇H₂₅N₅O₁₀
• SMILES: O1C(CO)C(n2c3ncnc(N)c3nc2)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1/C17H25N5O10/c18-14-7-15(20-3-19-14)22(4-21-7)8-5(1-23)30-16(12(28)10(8)26)32-17-13(29)11(27)9(25)6(2-24)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-/m1/s1

Potential Energy
Epot(MMFF94)=157.402 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: 0.115023
• Sterimol/B1: 3.28973
• Sterimol/B2: 4.40883
• Sterimol/B3: 5.33376
• Sterimol/B4: 7.04186
• Sterimol/L: 17.0866

Surface and Volume Properties

• Accessible surface: 658.298
• Positive charged surface: 513.046
• Negative charged surface: 145.252
• Volume: 373.875
• Hydrophobic surface: 222.57
• Hydrophilic surface: 435.728

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