NCID-ZINC05811705

MMsINC code: MMs02501001

• Type: Neutral
• Formula: C₂₁H₂₇N₅O₁₁
• SMILES: O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1n1c2N=C(OC)N(C)C(=O)c2nc1N
• InChI: InChI=1/C21H27N5O11/c1-8(27)33-7-12-14(34-9(2)28)15(35-10(3)29)16(36-11(4)30)19(37-12)26-17-13(23-20(26)22)18(31)25(5)21(24-17)32-6/h12,14-16,19H,7H2,1-6H3,(H2,22,23)/t12-,14-,15-,16-,19+/m0/s1

Potential Energy
Epot(MMFF94)=168.749 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 525.471 g/mol
• logS: -3.28164
• SlogP: -0.4641
• Reactive groups: 0

Topological Properties

• Globularity: 0.307503
• Sterimol/B1: 2.73198
• Sterimol/B2: 4.57845
• Sterimol/B3: 6.66092
• Sterimol/B4: 8.52219
• Sterimol/L: 15.8826

Surface and Volume Properties

• Accessible surface: 688.128
• Positive charged surface: 452.818
• Negative charged surface: 235.31
• Volume: 439.5
• Hydrophobic surface: 455.22
• Hydrophilic surface: 232.908

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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