NCID-ZINC05762908

MMsINC code: MMs02496385

• Type: Neutral
• Formula: C₁₄H₁₈N₄O₁₀
• SMILES: O1C(C(O)CO)/C(=N\C(CC(=O)N)C(O)=O)/C(=N/C(CC(=O)N)C(O)=O)/C1=O
• InChI: InChI=1/C14H18N4O10/c15-7(21)1-4(12(23)24)17-9-10(14(27)28-11(9)6(20)3-19)18-5(13(25)26)2-8(16)22/h4-6,11,19-20H,1-3H2,(H2,15,21)(H2,16,22)(H,23,24)(H,25,26)/b17-9-,18-10-/t4-,5+,6-,11-/m1/s1

Potential Energy
Epot(MMFF94)=121.916 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 402.316 g/mol
• logS: -0.90735
• SlogP: -4.1958
• Reactive groups: 0

Topological Properties

• Globularity: 0.313897
• Sterimol/B1: 2.67577
• Sterimol/B2: 4.94399
• Sterimol/B3: 5.12929
• Sterimol/B4: 7.03757
• Sterimol/L: 13.1905

Surface and Volume Properties

• Accessible surface: 596.262
• Positive charged surface: 389.506
• Negative charged surface: 206.756
• Volume: 320.125
• Hydrophobic surface: 104.516
• Hydrophilic surface: 491.746

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 11
• 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