PUBCHEM-ZINC05423859

MMsINC code: MMs03265480

• Type: Neutral
• Formula: C₁₅H₁₇N₃O₅
• SMILES: OC1c2n(c3c(C(=O)C(=N)C(C)C3=O)c2CO)CC1NC(=O)C
• InChI: InChI=1/C15H17N3O5/c1-5-10(16)15(23)9-7(4-19)11-14(22)8(17-6(2)20)3-18(11)12(9)13(5)21/h5,8,14,16,19,22H,3-4H2,1-2H3,(H,17,20)/b16-10-/t5-,8-,14-/m0/s1

Potential Energy
Epot(MMFF94)=73.108 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 319.317 g/mol
• logS: -1.27322
• SlogP: 0.19527
• Reactive groups: 0

Topological Properties

• Globularity: 0.164259
• Sterimol/B1: 2.35637
• Sterimol/B2: 2.421
• Sterimol/B3: 5.44118
• Sterimol/B4: 7.65023
• Sterimol/L: 14.2971

Surface and Volume Properties

• Accessible surface: 530.664
• Positive charged surface: 335.123
• Negative charged surface: 195.54
• Volume: 281.75
• Hydrophobic surface: 250.317
• Hydrophilic surface: 280.347

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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