PUBCHEM-ZINC06404141

MMsINC code: MMs03708728

• Type: Neutral
• Formula: C₁₆H₂₀N₄O₆
• SMILES: O(C)c1ccc(cc1)\C=C/1\NC(=NC\1=O)N\N=C\C(O)C(O)C(O)CO
• InChI: InChI=1/C16H20N4O6/c1-26-10-4-2-9(3-5-10)6-11-15(25)19-16(18-11)20-17-7-12(22)14(24)13(23)8-21/h2-7,12-14,21-24H,8H2,1H3,(H2,18,19,20,25)/b11-6+,17-7+/t12-,13+,14-/m0/s1

Potential Energy
Epot(MMFF94)=139.137 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.358 g/mol
• logS: -2.05398
• SlogP: -1.8277
• Reactive groups: 0

Topological Properties

• Globularity: 0.0172528
• Sterimol/B1: 2.06433
• Sterimol/B2: 2.89599
• Sterimol/B3: 3.33451
• Sterimol/B4: 7.4087
• Sterimol/L: 20.4742

Surface and Volume Properties

• Accessible surface: 638.358
• Positive charged surface: 450.666
• Negative charged surface: 187.691
• Volume: 326.25
• Hydrophobic surface: 339.532
• Hydrophilic surface: 298.826

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• 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