ALFAAESAR-ZINC01606108

MMsINC code: MMs00021490

• Type: Neutral
• Formula: C₇H₈N₂O₂
• SMILES: O=[N+]([O-])c1ccccc1CN
• InChI: InChI=1/C7H8N2O2/c8-5-6-3-1-2-4-7(6)9(10)11/h1-4H,5,8H2

Potential Energy
Epot(MMFF94)=49.0295 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 152.153 g/mol
• logS: -1.84003
• SlogP: 1.3199
• Reactive groups: 0

Topological Properties

• Globularity: 0.0755724
• Sterimol/B1: 2.66427
• Sterimol/B2: 2.79726
• Sterimol/B3: 2.82792
• Sterimol/B4: 6.12546
• Sterimol/L: 9.66512

Surface and Volume Properties

• Accessible surface: 320.666
• Positive charged surface: 169.059
• Negative charged surface: 151.608
• Volume: 137.375
• Hydrophobic surface: 188.723
• Hydrophilic surface: 131.943

Pharmacophoric Properties

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