NCID-ZINC04878129

MMsINC code: MMs02411521

• Type: Neutral
• Formula: C₁₇H₂₀N₄O₈
• SMILES: O1C(CCOC(=O)C)C(OC(=O)C)C(OC(=O)C)C1n1c2N=CNC(=O)c2nc1
• InChI: InChI=1/C17H20N4O8/c1-8(22)26-5-4-11-13(27-9(2)23)14(28-10(3)24)17(29-11)21-7-20-12-15(21)18-6-19-16(12)25/h6-7,11,13-14,17H,4-5H2,1-3H3,(H,18,19,25)/t11-,13-,14+,17-/m1/s1

Potential Energy
Epot(MMFF94)=70.8835 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 408.367 g/mol
• logS: -2.67071
• SlogP: 0.0958
• Reactive groups: 0

Topological Properties

• Globularity: 0.11475
• Sterimol/B1: 3.1244
• Sterimol/B2: 4.18715
• Sterimol/B3: 4.6441
• Sterimol/B4: 9.75312
• Sterimol/L: 16.9102

Surface and Volume Properties

• Accessible surface: 651.976
• Positive charged surface: 427.032
• Negative charged surface: 224.945
• Volume: 351
• Hydrophobic surface: 420.523
• Hydrophilic surface: 231.453

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 7
• 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: 1