PUBCHEM-ZINC05504252

MMsINC code: MMs03290783

• 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)=46.2979 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: 0.107051
• Sterimol/B1: 3.11137
• Sterimol/B2: 4.09299
• Sterimol/B3: 4.82421
• Sterimol/B4: 4.92418
• Sterimol/L: 13.8084

Surface and Volume Properties

• Accessible surface: 504.955
• Positive charged surface: 367.198
• Negative charged surface: 137.757
• Volume: 251.5
• Hydrophobic surface: 218.757
• Hydrophilic surface: 286.198

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