NCID-ZINC02038927

MMsINC code: MMs02378978

• Type: Neutral
• Formula: C₁₇H₂₆N₈O₅
• SMILES: O1C(C(O)=O)C(NC(=O)CC(N)CCN(C(N)=N)C)C=CC1N1C=CC(=NC1=O)N
• InChI: InChI=1/C17H26N8O5/c1-24(16(20)21)6-4-9(18)8-12(26)22-10-2-3-13(30-14(10)15(27)28)25-7-5-11(19)23-17(25)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,20,21)(H,22,26)(H,27,28)(H2,19,23,29)/t9-,10-,13+,14-/m0/s1

Potential Energy
Epot(MMFF94)=3.52287 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.446 g/mol
• logS: -1.34386
• SlogP: -1.92383
• Reactive groups: 0

Topological Properties

• Globularity: 0.0398048
• Sterimol/B1: 2.22183
• Sterimol/B2: 2.85603
• Sterimol/B3: 4.59117
• Sterimol/B4: 7.76729
• Sterimol/L: 22.1767

Surface and Volume Properties

• Accessible surface: 703.257
• Positive charged surface: 497.553
• Negative charged surface: 205.704
• Volume: 378.75
• Hydrophobic surface: 284.925
• Hydrophilic surface: 418.332

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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