PUBCHEM-ZINC05115924

MMsINC code: MMs03203717

• Type: Neutral
• Formula: C₉H₁₃N₃O₄
• SMILES: OC(=O)C(NC(C(O)=O)C)Cc1[nH]cnc1
• InChI: InChI=1/C9H13N3O4/c1-5(8(13)14)12-7(9(15)16)2-6-3-10-4-11-6/h3-5,7,12H,2H2,1H3,(H,10,11)(H,13,14)(H,15,16)/t5-,7+/m1/s1

Potential Energy
Epot(MMFF94)=51.4388 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 227.22 g/mol
• logS: -0.26288
• SlogP: -0.53193
• Reactive groups: 0

Topological Properties

• Globularity: 0.184413
• Sterimol/B1: 2.15112
• Sterimol/B2: 2.41874
• Sterimol/B3: 4.67581
• Sterimol/B4: 7.25346
• Sterimol/L: 11.7219

Surface and Volume Properties

• Accessible surface: 416.836
• Positive charged surface: 284.933
• Negative charged surface: 131.904
• Volume: 201.625
• Hydrophobic surface: 174.434
• Hydrophilic surface: 242.402

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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