NCID-ZINC01610027

MMsINC code: MMs02260943

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=43.8873 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: 0.150903
• Sterimol/B1: 4.05917
• Sterimol/B2: 4.10776
• Sterimol/B3: 4.54643
• Sterimol/B4: 5.16088
• Sterimol/L: 13.7562

Surface and Volume Properties

• Accessible surface: 493.518
• Positive charged surface: 354.388
• Negative charged surface: 139.129
• Volume: 249.5
• Hydrophobic surface: 208.701
• Hydrophilic surface: 284.817

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