NCID-ZINC01721243

MMsINC code: MMs02346090

• Type: Neutral
• Formula: C₇H₆N₂O₂
• SMILES: OC(=O)\C=C\c1ncncc1
• InChI: InChI=1/C7H6N2O2/c10-7(11)2-1-6-3-4-8-5-9-6/h1-5H,(H,10,11)/b2-1+

Potential Energy
Epot(MMFF94)=3.86526 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 150.137 g/mol
• logS: -0.91588
• SlogP: 0.5744
• Reactive groups: 0

Topological Properties

• Globularity: 1.24195e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09884
• Sterimol/B3: 2.54506
• Sterimol/B4: 5.1761
• Sterimol/L: 11.6669

Surface and Volume Properties

• Accessible surface: 324.29
• Positive charged surface: 203.549
• Negative charged surface: 120.741
• Volume: 137
• Hydrophobic surface: 161.171
• Hydrophilic surface: 163.119

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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