PUBCHEM-ZINC00517814

MMsINC code: MMs02699163

• Type: Neutral
• Formula: C₁₄H₁₈N₄O₆
• SMILES: O1C(CO)C(O)C(O)C(O)C1n1nnc2c1cccc2NC(=O)C
• InChI: InChI=1/C14H18N4O6/c1-6(20)15-7-3-2-4-8-10(7)16-17-18(8)14-13(23)12(22)11(21)9(5-19)24-14/h2-4,9,11-14,19,21-23H,5H2,1H3,(H,15,20)/t9-,11-,12+,13-,14-/m0/s1

Potential Energy
Epot(MMFF94)=114.666 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 338.32 g/mol
• logS: -0.62217
• SlogP: -1.5424
• Reactive groups: 0

Topological Properties

• Globularity: 0.0870689
• Sterimol/B1: 2.48848
• Sterimol/B2: 4.75138
• Sterimol/B3: 4.99353
• Sterimol/B4: 5.80094
• Sterimol/L: 16.6655

Surface and Volume Properties

• Accessible surface: 559.086
• Positive charged surface: 357.226
• Negative charged surface: 201.86
• Volume: 288.375
• Hydrophobic surface: 289.307
• Hydrophilic surface: 269.779

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1