NCID-ZINC05832207

MMsINC code: MMs02503869

• Type: Neutral
• Formula: C₁₆H₂₀N₄O₆
• SMILES: O(C)c1ccc(cc1)\C=C/1\N/C(/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)=120.418 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: 0.0355739
• Sterimol/B1: 3.22146
• Sterimol/B2: 3.42732
• Sterimol/B3: 4.10367
• Sterimol/B4: 5.33444
• Sterimol/L: 21.0997

Surface and Volume Properties

• Accessible surface: 629.575
• Positive charged surface: 450.621
• Negative charged surface: 178.954
• Volume: 323.625
• Hydrophobic surface: 335.214
• Hydrophilic surface: 294.361

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