PUBCHEM-ZINC05504254

MMsINC code: MMs03290785

• Type: Neutral
• Formula: C₁₁H₁₇N₃O₇
• SMILES: O1C(CO)C(O)C(O)C(O)C1NC=1NC(=O)N(C)C(=O)C=1
• InChI: InChI=1/C11H17N3O7/c1-14-6(16)2-5(13-11(14)20)12-10-9(19)8(18)7(17)4(3-15)21-10/h2,4,7-10,12,15,17-19H,3H2,1H3,(H,13,20)/t4-,7+,8+,9+,10+/m0/s1

Potential Energy
Epot(MMFF94)=48.7672 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 303.271 g/mol
• logS: 0.20919
• SlogP: -3.6011
• Reactive groups: 0

Topological Properties

• Globularity: 0.130501
• Sterimol/B1: 3.72716
• Sterimol/B2: 4.12701
• Sterimol/B3: 4.62931
• Sterimol/B4: 5.44565
• Sterimol/L: 13.7622

Surface and Volume Properties

• Accessible surface: 501.089
• Positive charged surface: 365.87
• Negative charged surface: 135.219
• Volume: 249.25
• Hydrophobic surface: 213.171
• Hydrophilic surface: 287.918

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• 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: 1
• Oprea's lead like rule: 0