PUBCHEM-ZINC05197113

MMsINC code: MMs03223208

• Type: Neutral
• Formula: C₁₁H₁₅N₃O₆
• SMILES: O1C(CO)C(O)C(O)C1N1C=CC(=NC1=O)NC(=O)C
• InChI: InChI=1/C11H15N3O6/c1-5(16)12-7-2-3-14(11(19)13-7)10-9(18)8(17)6(4-15)20-10/h2-3,6,8-10,15,17-18H,4H2,1H3,(H,12,13,16,19)/t6-,8-,9+,10-/m1/s1

Potential Energy
Epot(MMFF94)=89.2065 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 285.256 g/mol
• logS: -0.36109
• SlogP: -2.0907
• Reactive groups: 0

Topological Properties

• Globularity: 0.0782154
• Sterimol/B1: 3.43938
• Sterimol/B2: 3.79252
• Sterimol/B3: 3.80869
• Sterimol/B4: 5.26351
• Sterimol/L: 14.6363

Surface and Volume Properties

• Accessible surface: 485.011
• Positive charged surface: 333.85
• Negative charged surface: 151.161
• Volume: 240.5
• Hydrophobic surface: 246.616
• Hydrophilic surface: 238.395

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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