ACDBLOCKS-ZINC02549449

MMsINC code: MMs00000749

• Type: Ionized
• Formula: C₈H₅N₂O₂-
• SMILES: O=C([O-])c1nc2n(c1)C=CC=C2
• InChI: InChI=1/C8H6N2O2/c11-8(12)6-5-10-4-2-1-3-7(10)9-6/h1-5H,(H,11,12)/p-1

Potential Energy
Epot(MMFF94)=48.4817 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 161.14 g/mol
• logS: -0.99849
• SlogP: -0.2559
• Reactive groups: 0

Topological Properties

• Globularity: 6.05235e-08
• Sterimol/B1: 2.09723
• Sterimol/B2: 2.09776
• Sterimol/B3: 3.3182
• Sterimol/B4: 4.61842
• Sterimol/L: 10.8268

Surface and Volume Properties

• Accessible surface: 333.156
• Positive charged surface: 136.425
• Negative charged surface: 196.731
• Volume: 144.375
• Hydrophobic surface: 198.865
• Hydrophilic surface: 134.291

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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