NCID-ZINC05742810

MMsINC code: MMs02493701

• Type: Ionized
• Formula: C₂₀H₂₃N₆O₁₁PS-2
• SMILES: Sc1ncnc2n(cnc12)C1OC(COP(OCC2OC(N3C=C(C)C(=O)NC3=O)CC2O)(=O)[O-])C(O)C1[O-]
• InChI: InChI=1/C20H24N6O11PS/c1-8-3-25(20(31)24-17(8)30)12-2-9(27)10(36-12)4-34-38(32,33)35-5-11-14(28)15(29)19(37-11)26-7-23-13-16(26)21-6-22-18(13)39/h3,6-7,9-12,14-15,19,27-28H,2,4-5H2,1H3,(H,32,33)(H,21,22,39)(H,24,30,31)/q-1/p-1/t9-,10-,11+,12+,14-,15-,19+/m0/s1

Potential Energy
Epot(MMFF94)=28.1364 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 586.475 g/mol
• logS: -3.44049
• SlogP: -2.3692
• Reactive groups: 0

Topological Properties

• Globularity: 0.0976387
• Sterimol/B1: 2.62196
• Sterimol/B2: 3.57466
• Sterimol/B3: 7.78987
• Sterimol/B4: 8.93328
• Sterimol/L: 18.5326

Surface and Volume Properties

• Accessible surface: 829.71
• Positive charged surface: 467.782
• Negative charged surface: 361.928
• Volume: 460.625
• Hydrophobic surface: 371.564
• Hydrophilic surface: 458.146

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 11
• Acid groups: 3
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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