NCID-ZINC04722056

MMsINC code: MMs02397390

• Type: Neutral
• Formula: C₇H₈N₂O₂
• SMILES: OC(=O)CNc1ncccc1
• InChI: InChI=1/C7H8N2O2/c10-7(11)5-9-6-3-1-2-4-8-6/h1-4H,5H2,(H,8,9)(H,10,11)

Potential Energy
Epot(MMFF94)=24.1308 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 152.153 g/mol
• logS: -0.2303
• SlogP: 0.5781
• Reactive groups: 0

Topological Properties

• Globularity: 0.0113258
• Sterimol/B1: 2.3746
• Sterimol/B2: 2.37552
• Sterimol/B3: 2.50604
• Sterimol/B4: 4.6664
• Sterimol/L: 12.1955

Surface and Volume Properties

• Accessible surface: 336.959
• Positive charged surface: 216.864
• Negative charged surface: 120.095
• Volume: 142.125
• Hydrophobic surface: 186.804
• Hydrophilic surface: 150.155

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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