NCID-ZINC05845621

MMsINC code: MMs02506599

• Type: Neutral
• Formula: C₁₅H₂₅N₇O₅
• SMILES: O=C1N=C(N)C=CN1CCCCOC(=O)NC(CCCNC(N)=N)C(O)=O
• InChI: InChI=1/C15H25N7O5/c16-11-5-8-22(14(25)21-11)7-1-2-9-27-15(26)20-10(12(23)24)4-3-6-19-13(17)18/h5,8,10H,1-4,6-7,9H2,(H,20,26)(H,23,24)(H2,16,21,25)(H4,17,18,19)/t10-/m0/s1

Potential Energy
Epot(MMFF94)=-38.8197 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 383.409 g/mol
• logS: -1.88067
• SlogP: -0.48423
• Reactive groups: 0

Topological Properties

• Globularity: 0.0236668
• Sterimol/B1: 3.23919
• Sterimol/B2: 3.282
• Sterimol/B3: 3.5112
• Sterimol/B4: 9.29078
• Sterimol/L: 21.7976

Surface and Volume Properties

• Accessible surface: 701.977
• Positive charged surface: 487.355
• Negative charged surface: 214.622
• Volume: 345.75
• Hydrophobic surface: 284.037
• Hydrophilic surface: 417.94

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 6
• 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