ACROSORGANICS-ZINC02585538

MMsINC code: MMs00014923

• Type: Ionized
• Formula: C₇H₇N₂O₂-
• SMILES: O=C([O-])c1ccc(nc1N)C
• InChI: InChI=1/C7H8N2O2/c1-4-2-3-5(7(10)11)6(8)9-4/h2-3H,1H3,(H2,8,9)(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=6.57586 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 151.145 g/mol
• logS: -0.70212
• SlogP: -0.66428
• Reactive groups: 0

Topological Properties

• Globularity: 0.0175649
• Sterimol/B1: 2.37634
• Sterimol/B2: 2.37781
• Sterimol/B3: 3.73724
• Sterimol/B4: 4.45678
• Sterimol/L: 10.1919

Surface and Volume Properties

• Accessible surface: 321.44
• Positive charged surface: 179.71
• Negative charged surface: 141.73
• Volume: 136.25
• Hydrophobic surface: 162.741
• Hydrophilic surface: 158.699

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• 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