PUBCHEM-ZINC05112447

MMsINC code: MMs03200899

• Type: Neutral
• Formula: C₁₁H₁₃N₃O₅
• SMILES: O1C(CO)C(O)C(O)C1N1C=C(C#C)C(=NC1=O)N
• InChI: InChI=1/C11H13N3O5/c1-2-5-3-14(11(18)13-9(5)12)10-8(17)7(16)6(4-15)19-10/h1,3,6-8,10,15-17H,4H2,(H2,12,13,18)/t6-,7-,8+,10-/m1/s1

Potential Energy
Epot(MMFF94)=84.0697 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 267.241 g/mol
• logS: -1.00065
• SlogP: -2.26469
• Reactive groups: 0

Topological Properties

• Globularity: 0.110779
• Sterimol/B1: 2.39446
• Sterimol/B2: 2.88793
• Sterimol/B3: 5.02976
• Sterimol/B4: 5.51536
• Sterimol/L: 13.7869

Surface and Volume Properties

• Accessible surface: 464.295
• Positive charged surface: 293.486
• Negative charged surface: 170.808
• Volume: 232.125
• Hydrophobic surface: 214.571
• Hydrophilic surface: 249.724

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