PUBCHEM-ZINC00269086

MMsINC code: MMs02648426

• Type: Tautomer
• Formula: C₈H₆N₂O₂
• SMILES: o1cccc1\C=N/C(=O)CC#N
• InChI: InChI=1/C8H6N2O2/c9-4-3-8(11)10-6-7-2-1-5-12-7/h1-2,5-6H,3H2/b10-6-

Potential Energy
Epot(MMFF94)=46.0749 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 162.148 g/mol
• logS: -1.88393
• SlogP: 1.13878
• Reactive groups: 0

Topological Properties

• Globularity: 0.0333734
• Sterimol/B1: 2.6008
• Sterimol/B2: 2.79042
• Sterimol/B3: 3.37016
• Sterimol/B4: 4.92649
• Sterimol/L: 11.1196

Surface and Volume Properties

• Accessible surface: 353.317
• Positive charged surface: 205.021
• Negative charged surface: 148.296
• Volume: 149
• Hydrophobic surface: 210.467
• Hydrophilic surface: 142.85

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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