NCID-ZINC04726541

MMsINC code: MMs02398506

• Type: Neutral
• Formula: C₁₇H₂₃N₇O₈
• SMILES: OC(=O)C(NC(=O)C(NC(=O)CCC(N)C(O)=O)CCC(=O)C=[N+]=[N-])CCC(=O)C=[N+]=[N-]
• InChI: InChI=1/C17H23N7O8/c18-11(16(29)30)3-6-14(27)23-12(4-1-9(25)7-21-19)15(28)24-13(17(31)32)5-2-10(26)8-22-20/h7-8,11-13H,1-6,18H2,(H,23,27)(H,24,28)(H,29,30)(H,31,32)/t11-,12-,13+/m0/s1

Potential Energy
Epot(MMFF94)=75.8665 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 453.412 g/mol
• logS: -1.04053
• SlogP: -2.4675
• Reactive groups: 0

Topological Properties

• Globularity: 0.0387581
• Sterimol/B1: 3.31946
• Sterimol/B2: 3.32564
• Sterimol/B3: 5.99009
• Sterimol/B4: 9.04977
• Sterimol/L: 20.3732

Surface and Volume Properties

• Accessible surface: 756.102
• Positive charged surface: 380.007
• Negative charged surface: 376.095
• Volume: 386.125
• Hydrophobic surface: 255.749
• Hydrophilic surface: 500.353

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0