PUBCHEM-ZINC05828081

MMsINC code: MMs03403652

• Type: Neutral
• Formula: C₁₁H₁₃N₃O₅
• SMILES: O1C(CO)C(O)C(O)C1n1cnc(C(=O)N)c1C#C
• InChI: InChI=1/C11H13N3O5/c1-2-5-7(10(12)18)13-4-14(5)11-9(17)8(16)6(3-15)19-11/h1,4,6,8-9,11,15-17H,3H2,(H2,12,18)/t6-,8-,9-,11-/m1/s1

Potential Energy
Epot(MMFF94)=70.9199 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 267.241 g/mol
• logS: -0.89787
• SlogP: -2.32969
• Reactive groups: 0

Topological Properties

• Globularity: 0.065467
• Sterimol/B1: 2.077
• Sterimol/B2: 2.49462
• Sterimol/B3: 4.08669
• Sterimol/B4: 7.09547
• Sterimol/L: 13.6657

Surface and Volume Properties

• Accessible surface: 471.799
• Positive charged surface: 323.15
• Negative charged surface: 148.649
• Volume: 231.25
• Hydrophobic surface: 217.54
• Hydrophilic surface: 254.259

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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