NCID-ZINC01643830

MMsINC code: MMs02285161

• Type: Neutral
• Formula: C₁₈H₁₈N₈O₅
• SMILES: OC(=O)C(NC(=O)c1ccc(NCc2nc3c(nc(nc3N)N)nc2)cc1)CC(O)=O
• InChI: InChI=1/C18H18N8O5/c19-14-13-15(26-18(20)25-14)22-7-10(23-13)6-21-9-3-1-8(2-4-9)16(29)24-11(17(30)31)5-12(27)28/h1-4,7,11,21H,5-6H2,(H,24,29)(H,27,28)(H,30,31)(H4,19,20,22,25,26)/t11-/m0/s1

Potential Energy
Epot(MMFF94)=75.8004 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 426.393 g/mol
• logS: -2.91577
• SlogP: 0.1204
• Reactive groups: 0

Topological Properties

• Globularity: 0.0369985
• Sterimol/B1: 2.40137
• Sterimol/B2: 2.92394
• Sterimol/B3: 5.29889
• Sterimol/B4: 6.74832
• Sterimol/L: 21.6601

Surface and Volume Properties

• Accessible surface: 694.211
• Positive charged surface: 449.228
• Negative charged surface: 244.983
• Volume: 360.875
• Hydrophobic surface: 242.984
• Hydrophilic surface: 451.227

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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