NCID-ZINC06006180

MMsINC code: MMs02516044

• Type: Neutral
• Formula: C₂₁H₂₆N₅O₉P
• SMILES: P(OCC1OC(N2C=CC(=NC2=O)N)C(O)C1O)(O)(=O)NC(Cc1c2c([nH]c1)cccc2)C(OC)=O
• InChI: InChI=1/C21H26N5O9P/c1-33-20(29)14(8-11-9-23-13-5-3-2-4-12(11)13)25-36(31,32)34-10-15-17(27)18(28)19(35-15)26-7-6-16(22)24-21(26)30/h2-7,9,14-15,17-19,23,27-28H,8,10H2,1H3,(H2,22,24,30)(H2,25,31,32)/t14-,15-,17+,18+,19-/m1/s1

Potential Energy
Epot(MMFF94)=52.5142 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 523.439 g/mol
• logS: -2.17534
• SlogP: -1.35843
• Reactive groups: 0

Topological Properties

• Globularity: 0.131641
• Sterimol/B1: 2.23639
• Sterimol/B2: 2.9289
• Sterimol/B3: 6.41343
• Sterimol/B4: 10.6899
• Sterimol/L: 17.1176

Surface and Volume Properties

• Accessible surface: 776.443
• Positive charged surface: 520.551
• Negative charged surface: 252.807
• Volume: 440.625
• Hydrophobic surface: 447.488
• Hydrophilic surface: 328.955

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• 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: 3
• Oprea's lead like rule: 0