PUBCHEM-ZINC05851687

MMsINC code: MMs03417129

• Type: Ionized
• Formula: C₁₀H₁₄N₃O₄-
• SMILES: O=C([O-])CC1C([NH3+])(CN=C1C=N)CCC(=O)[O-]
• InChI: InChI=1/C10H15N3O4/c11-4-7-6(3-9(16)17)10(12,5-13-7)2-1-8(14)15/h4,6,11H,1-3,5,12H2,(H,14,15)(H,16,17)/p-1/b11-4+/t6-,10+/m1/s1

Potential Energy
Epot(MMFF94)=26.4378 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 240.239 g/mol
• logS: -0.30045
• SlogP: -3.64243
• Reactive groups: 0

Topological Properties

• Globularity: 0.179503
• Sterimol/B1: 2.22955
• Sterimol/B2: 3.64562
• Sterimol/B3: 4.41514
• Sterimol/B4: 5.28799
• Sterimol/L: 12.8304

Surface and Volume Properties

• Accessible surface: 434.223
• Positive charged surface: 251.085
• Negative charged surface: 183.138
• Volume: 214.625
• Hydrophobic surface: 124.622
• Hydrophilic surface: 309.601

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 4
• Basic groups: 1
• 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