ALFAAESAR-ZINC01606108

MMsINC code: MMs00021491

• Type: Ionized
• Formula: C₇H₉N₂O₂+
• SMILES: O=[N+]([O-])c1ccccc1C[NH3+]
• InChI: InChI=1/C7H8N2O2/c8-5-6-3-1-2-4-7(6)9(10)11/h1-4H,5,8H2/p+1

Potential Energy
Epot(MMFF94)=26.815 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 153.161 g/mol
• logS: -1.81564
• SlogP: 0.6031
• Reactive groups: 0

Topological Properties

• Globularity: 0.08785
• Sterimol/B1: 2.65399
• Sterimol/B2: 2.70008
• Sterimol/B3: 2.99586
• Sterimol/B4: 6.19345
• Sterimol/L: 9.95459

Surface and Volume Properties

• Accessible surface: 321.877
• Positive charged surface: 188.719
• Negative charged surface: 133.158
• Volume: 141.375
• Hydrophobic surface: 186.588
• Hydrophilic surface: 135.289

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 1
• 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