NCID-ZINC04803781

MMsINC code: MMs02408173

• 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)=112.726 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: 0.125357
• Sterimol/B1: 2.52945
• Sterimol/B2: 3.14121
• Sterimol/B3: 4.02445
• Sterimol/B4: 10.9747
• Sterimol/L: 14.6417

Surface and Volume Properties

• Accessible surface: 654.859
• Positive charged surface: 446.998
• Negative charged surface: 207.861
• Volume: 341.375
• Hydrophobic surface: 320.31
• Hydrophilic surface: 334.549

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