PUBCHEM-ZINC05138825

MMsINC code: MMs03210833

• Type: Neutral
• Formula: C₁₅H₂₁N₅O₅
• SMILES: O1C(COC(=O)CCCC)C(O)C(O)C1n1c2ncnc(N)c2nc1
• InChI: InChI=1/C15H21N5O5/c1-2-3-4-9(21)24-5-8-11(22)12(23)15(25-8)20-7-19-10-13(16)17-6-18-14(10)20/h6-8,11-12,15,22-23H,2-5H2,1H3,(H2,16,17,18)/t8-,11-,12+,15-/m1/s1

Potential Energy
Epot(MMFF94)=75.8291 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 351.363 g/mol
• logS: -2.81296
• SlogP: -0.1434
• Reactive groups: 1

Topological Properties

• Globularity: 0.041519
• Sterimol/B1: 3.18818
• Sterimol/B2: 3.76335
• Sterimol/B3: 3.85748
• Sterimol/B4: 7.36021
• Sterimol/L: 18.9099

Surface and Volume Properties

• Accessible surface: 621.256
• Positive charged surface: 480.588
• Negative charged surface: 140.668
• Volume: 314.625
• Hydrophobic surface: 313.581
• Hydrophilic surface: 307.675

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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: 0
• Oprea's lead like rule: 1