NCID-ZINC05030520

MMsINC code: MMs02430605

• Type: Neutral
• Formula: C₁₈H₂₂N₆O₉
• SMILES: O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1n1c2N=C(NC(=O)c2nc1NC(=O)C)N
• InChI: InChI=1/C18H22N6O9/c1-6(25)20-18-21-11-14(22-17(19)23-15(11)29)24(18)16-13(32-9(4)28)12(31-8(3)27)10(33-16)5-30-7(2)26/h10,12-13,16H,5H2,1-4H3,(H,20,21,25)(H3,19,22,23,29)/t10-,12+,13-,16+/m0/s1

Potential Energy
Epot(MMFF94)=77.079 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 466.407 g/mol
• logS: -3.33106
• SlogP: -1.0495
• Reactive groups: 0

Topological Properties

• Globularity: 0.368726
• Sterimol/B1: 2.28906
• Sterimol/B2: 3.78143
• Sterimol/B3: 8.30928
• Sterimol/B4: 8.69253
• Sterimol/L: 14.5439

Surface and Volume Properties

• Accessible surface: 705.865
• Positive charged surface: 430.4
• Negative charged surface: 275.466
• Volume: 385.75
• Hydrophobic surface: 384.041
• Hydrophilic surface: 321.824

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 8
• 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