NCID-ZINC05641824

MMsINC code: MMs02482533

• Type: Neutral
• Formula: C₁₇H₁₈N₅O₉PS
• SMILES: S(Cc1ccc([N+](=O)[O-])cc1)c1ncnc2n(cnc12)C1OC(COP(O)(O)=O)C(O)C1O
• InChI: InChI=1/C17H18N5O9PS/c23-13-11(5-30-32(27,28)29)31-17(14(13)24)21-8-20-12-15(21)18-7-19-16(12)33-6-9-1-3-10(4-2-9)22(25)26/h1-4,7-8,11,13-14,17,23-24H,5-6H2,(H2,27,28,29)/t11-,13+,14+,17+/m0/s1

Potential Energy
Epot(MMFF94)=62.6922 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 499.397 g/mol
• logS: -4.60891
• SlogP: 0.047
• Reactive groups: 0

Topological Properties

• Globularity: 0.0421624
• Sterimol/B1: 2.75196
• Sterimol/B2: 4.74709
• Sterimol/B3: 5.32514
• Sterimol/B4: 6.59947
• Sterimol/L: 21.4968

Surface and Volume Properties

• Accessible surface: 733.838
• Positive charged surface: 412.782
• Negative charged surface: 321.055
• Volume: 387.375
• Hydrophobic surface: 297.236
• Hydrophilic surface: 436.602

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 10
• 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