PUBCHEM-ZINC06521145

MMsINC code: MMs03779546

• Type: Neutral
• Formula: C₁₁H₁₃N₃O₅
• SMILES: O1C(C#N)(CO)C(O)CC1N1C=C(C)C(=O)NC1=O
• InChI: InChI=1/C11H13N3O5/c1-6-3-14(10(18)13-9(6)17)8-2-7(16)11(4-12,5-15)19-8/h3,7-8,15-16H,2,5H2,1H3,(H,13,17,18)/t7-,8+,11+/m0/s1

Potential Energy
Epot(MMFF94)=35.347 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 267.241 g/mol
• logS: -0.67028
• SlogP: -1.19602
• Reactive groups: 0

Topological Properties

• Globularity: 0.126867
• Sterimol/B1: 3.08272
• Sterimol/B2: 3.49331
• Sterimol/B3: 4.09387
• Sterimol/B4: 4.91369
• Sterimol/L: 12.8385

Surface and Volume Properties

• Accessible surface: 456.419
• Positive charged surface: 277.347
• Negative charged surface: 179.072
• Volume: 227
• Hydrophobic surface: 198.43
• Hydrophilic surface: 257.989

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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