NCID-ZINC01640336

MMsINC code: MMs02282385

• Type: Ionized
• Formula: C₆H₈N₂O₂
• SMILES: O=C([O-])c1[n+](cn(c1)C)C
• InChI: InChI=1/C6H8N2O2/c1-7-3-5(6(9)10)8(2)4-7/h3-4H,1-2H3

Potential Energy
Epot(MMFF94)=18.2401 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 140.142 g/mol
• logS: -0.1355
• SlogP: -1.0685
• Reactive groups: 0

Topological Properties

• Globularity: 0.0416772
• Sterimol/B1: 2.38409
• Sterimol/B2: 2.38494
• Sterimol/B3: 3.75603
• Sterimol/B4: 4.98997
• Sterimol/L: 9.53835

Surface and Volume Properties

• Accessible surface: 316.545
• Positive charged surface: 256.376
• Negative charged surface: 60.1693
• Volume: 131.75
• Hydrophobic surface: 149.864
• Hydrophilic surface: 166.681

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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