NCID-ZINC01688670

MMsINC code: MMs02321283

• Type: Neutral
• Formula: C₆H₈N₂O
• SMILES: [O-][n+]1cc(ccc1)CN
• InChI: InChI=1/C6H8N2O/c7-4-6-2-1-3-8(9)5-6/h1-3,5H,4,7H2

Potential Energy
Epot(MMFF94)=22.9492 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 124.143 g/mol
• logS: -0.12495
• SlogP: 0.0451
• Reactive groups: 0

Topological Properties

• Globularity: 0.0825334
• Sterimol/B1: 2.44128
• Sterimol/B2: 2.55901
• Sterimol/B3: 2.8396
• Sterimol/B4: 5.33411
• Sterimol/L: 9.71966

Surface and Volume Properties

• Accessible surface: 302.039
• Positive charged surface: 168.187
• Negative charged surface: 133.852
• Volume: 121.25
• Hydrophobic surface: 186.002
• Hydrophilic surface: 116.037

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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