NCID-ZINC04877201

MMsINC code: MMs02411328

• Type: Neutral
• Formula: C₁₆H₁₈N₄O₈
• SMILES: O1CC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1n1c2N=CNC(=O)c2nc1
• InChI: InChI=1/C16H18N4O8/c1-7(21)26-10-4-25-16(13(28-9(3)23)12(10)27-8(2)22)20-6-19-11-14(20)17-5-18-15(11)24/h5-6,10,12-13,16H,4H2,1-3H3,(H,17,18,24)/t10-,12+,13+,16+/m0/s1

Potential Energy
Epot(MMFF94)=81.3054 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 394.34 g/mol
• logS: -2.46894
• SlogP: -0.2943
• Reactive groups: 0

Topological Properties

• Globularity: 0.29423
• Sterimol/B1: 2.04614
• Sterimol/B2: 2.9454
• Sterimol/B3: 6.47616
• Sterimol/B4: 10.9437
• Sterimol/L: 13.699

Surface and Volume Properties

• Accessible surface: 608.77
• Positive charged surface: 377.17
• Negative charged surface: 231.6
• Volume: 329.5
• Hydrophobic surface: 368.226
• Hydrophilic surface: 240.544

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 1