PUBCHEM-ZINC06886306

MMsINC code: MMs03890695

• Type: Neutral
• Formula: C₁₅H₂₁N₅O₅
• SMILES: O1C(CO)C(O)C(O)C1n1c2ncnc(NC3CCCC3O)c2nc1
• InChI: InChI=1/C15H21N5O5/c21-4-9-11(23)12(24)15(25-9)20-6-18-10-13(16-5-17-14(10)20)19-7-2-1-3-8(7)22/h5-9,11-12,15,21-24H,1-4H2,(H,16,17,19)/t7-,8+,9+,11-,12+,15+/m1/s1

Potential Energy
Epot(MMFF94)=106.661 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 351.363 g/mol
• logS: -1.58987
• SlogP: -1.1414
• Reactive groups: 0

Topological Properties

• Globularity: 0.0590308
• Sterimol/B1: 2.53339
• Sterimol/B2: 2.92149
• Sterimol/B3: 4.59835
• Sterimol/B4: 6.80868
• Sterimol/L: 17.1061

Surface and Volume Properties

• Accessible surface: 593.278
• Positive charged surface: 476.219
• Negative charged surface: 117.058
• Volume: 309.125
• Hydrophobic surface: 321.984
• Hydrophilic surface: 271.294

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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