NCID-ZINC04803773

MMsINC code: MMs02408165

• Type: Neutral
• Formula: C₁₆H₂₂N₄O₈
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)CCC(O)=O)C1NNC(=O)c1cccnc1
• InChI: InChI=1/C16H22N4O8/c21-7-9-13(25)14(26)12(18-10(22)3-4-11(23)24)16(28-9)20-19-15(27)8-2-1-5-17-6-8/h1-2,5-6,9,12-14,16,20-21,25-26H,3-4,7H2,(H,18,22)(H,19,27)(H,23,24)/t9-,12+,13+,14-,16-/m0/s1

Potential Energy
Epot(MMFF94)=120.168 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 398.372 g/mol
• logS: 0.533
• SlogP: -2.8954
• Reactive groups: 0

Topological Properties

• Globularity: 0.237851
• Sterimol/B1: 2.097
• Sterimol/B2: 3.64912
• Sterimol/B3: 4.60606
• Sterimol/B4: 10.1124
• Sterimol/L: 12.9451

Surface and Volume Properties

• Accessible surface: 617.891
• Positive charged surface: 426.619
• Negative charged surface: 191.272
• Volume: 340.375
• Hydrophobic surface: 302.912
• Hydrophilic surface: 314.979

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0