ACROSORGANICS-ZINC01081066

MMsINC code: MMs00008471

• Type: Ionized
• Formula: C₅H₃N₂O₂-
• SMILES: O=C([O-])c1nccnc1
• InChI: InChI=1/C5H4N2O2/c8-5(9)4-3-6-1-2-7-4/h1-3H,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=50.7837 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 123.091 g/mol
• logS: 0.74863
• SlogP: -1.1599
• Reactive groups: 0

Topological Properties

• Globularity: 6.03621e-08
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09765
• Sterimol/B3: 3.08828
• Sterimol/B4: 3.77505
• Sterimol/L: 9.23165

Surface and Volume Properties

• Accessible surface: 265.179
• Positive charged surface: 164.152
• Negative charged surface: 101.027
• Volume: 104.5
• Hydrophobic surface: 140.686
• Hydrophilic surface: 124.493

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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