APOLLO-ZINC02039980

MMsINC code: MMs00050162

• Type: Ionized
• Formula: C₄H₃N₂O₂-
• SMILES: O=C([O-])c1[nH]cnc1
• InChI: InChI=1/C4H4N2O2/c7-4(8)3-1-5-2-6-3/h1-2H,(H,5,6)(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=-5.40057 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 111.08 g/mol
• logS: -0.37187
• SlogP: -1.2268
• Reactive groups: 0

Topological Properties

• Globularity: 3.06455e-08
• Sterimol/B1: 2.09702
• Sterimol/B2: 2.09772
• Sterimol/B3: 2.44792
• Sterimol/B4: 4.65276
• Sterimol/L: 8.69067

Surface and Volume Properties

• Accessible surface: 252.2
• Positive charged surface: 152.999
• Negative charged surface: 99.201
• Volume: 92.875
• Hydrophobic surface: 105.685
• Hydrophilic surface: 146.515

Pharmacophoric Properties

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