NCID-ZINC01733253

MMsINC code: MMs02355767

• Type: Neutral
• Formula: C₆H₈N₂O
• SMILES: [O-][n+]1ccc(cc1)CN
• InChI: InChI=1/C6H8N2O/c7-5-6-1-3-8(9)4-2-6/h1-4H,5,7H2

Potential Energy
Epot(MMFF94)=24.0645 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: 0.0800663
• Sterimol/B1: 2.45174
• Sterimol/B2: 2.47694
• Sterimol/B3: 2.93016
• Sterimol/B4: 4.83105
• Sterimol/L: 10.396

Surface and Volume Properties

• Accessible surface: 301.665
• Positive charged surface: 171.06
• Negative charged surface: 130.605
• Volume: 123
• Hydrophobic surface: 184.074
• Hydrophilic surface: 117.591

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