ALFAAESAR-ZINC01703646

MMsINC code: MMs00021993

• Type: Neutral
• Formula: C₇H₈N₂O₂
• SMILES: O=[N+]([O-])c1ccc(cc1)CN
• InChI: InChI=1/C7H8N2O2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H,5,8H2

Potential Energy
Epot(MMFF94)=36.5986 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: 0.0555493
• Sterimol/B1: 2.25862
• Sterimol/B2: 2.4778
• Sterimol/B3: 3.15629
• Sterimol/B4: 4.82622
• Sterimol/L: 11.1086

Surface and Volume Properties

• Accessible surface: 331.6
• Positive charged surface: 175.128
• Negative charged surface: 156.472
• Volume: 138.75
• Hydrophobic surface: 175.552
• Hydrophilic surface: 156.048

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