NCID-ZINC04353322

MMsINC code: MMs02383701

• Type: Neutral
• Formula: C₁₆H₁₇N₇O₆
• SMILES: O=C1NC(=NC(N)=C1N=Nc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N
• InChI: InChI=1/C16H17N7O6/c17-12-11(14(27)21-16(18)20-12)23-22-8-3-1-7(2-4-8)13(26)19-9(15(28)29)5-6-10(24)25/h1-4,9H,5-6H2,(H,19,26)(H,24,25)(H,28,29)(H5,17,18,20,21,27)/b23-22+/t9-/m0/s1

Potential Energy
Epot(MMFF94)=41.3364 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 403.355 g/mol
• logS: -2.81026
• SlogP: -0.6096
• Reactive groups: 0

Topological Properties

• Globularity: 0.04191
• Sterimol/B1: 2.37254
• Sterimol/B2: 2.81806
• Sterimol/B3: 4.8788
• Sterimol/B4: 8.17408
• Sterimol/L: 19.1567

Surface and Volume Properties

• Accessible surface: 653.788
• Positive charged surface: 404.32
• Negative charged surface: 249.468
• Volume: 335.375
• Hydrophobic surface: 216.024
• Hydrophilic surface: 437.764

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