PUBCHEM-ZINC04830493

MMsINC code: MMs03176691

• Type: Neutral
• Formula: C₁₅H₁₈N₄O₆
• SMILES: O1C(COC(=O)C)C(OC(=O)C)C(O)C1n1c2ncnc(N)c2cc1
• InChI: InChI=1/C15H18N4O6/c1-7(20)23-5-10-12(24-8(2)21)11(22)15(25-10)19-4-3-9-13(16)17-6-18-14(9)19/h3-4,6,10-12,15,22H,5H2,1-2H3,(H2,16,17,18)/t10-,11-,12+,15+/m0/s1

Potential Energy
Epot(MMFF94)=85.6265 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 350.331 g/mol
• logS: -2.54158
• SlogP: -0.1379
• Reactive groups: 0

Topological Properties

• Globularity: 0.0714836
• Sterimol/B1: 1.99718
• Sterimol/B2: 3.35298
• Sterimol/B3: 3.80712
• Sterimol/B4: 10.4317
• Sterimol/L: 14.8498

Surface and Volume Properties

• Accessible surface: 587.295
• Positive charged surface: 381.549
• Negative charged surface: 200.592
• Volume: 304
• Hydrophobic surface: 327.021
• Hydrophilic surface: 260.274

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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: 0
• Oprea's lead like rule: 1