ACDBLOCKS-ZINC02549449

MMsINC code: MMs00000748

• Type: Neutral
• Formula: C₈H₆N₂O₂
• SMILES: OC(=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)

Potential Energy
Epot(MMFF94)=31.9169 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 162.148 g/mol
• logS: -0.73804
• SlogP: 1.0788
• Reactive groups: 0

Topological Properties

• Globularity: 1.10421e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09866
• Sterimol/B3: 3.20463
• Sterimol/B4: 4.68327
• Sterimol/L: 11.3495

Surface and Volume Properties

• Accessible surface: 338.767
• Positive charged surface: 173.543
• Negative charged surface: 165.224
• Volume: 143.5
• Hydrophobic surface: 199.719
• Hydrophilic surface: 139.048

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• 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