PUBCHEM-ZINC04502579

MMsINC code: MMs03126388

• Type: Ionized
• Formula: C₈H₉N₂O+
• SMILES: O=Cc1ccc(cc1)C(=[NH2+])N
• InChI: InChI=1/C8H8N2O/c9-8(10)7-3-1-6(5-11)2-4-7/h1-5H,(H3,9,10)/p+1

Potential Energy
Epot(MMFF94)=21.7262 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 149.173 g/mol
• logS: -1.81948
• SlogP: -1.0365
• Reactive groups: 1

Topological Properties

• Globularity: 0.0536225
• Sterimol/B1: 2.21903
• Sterimol/B2: 2.40396
• Sterimol/B3: 2.84248
• Sterimol/B4: 4.75189
• Sterimol/L: 11.1064

Surface and Volume Properties

• Accessible surface: 339.348
• Positive charged surface: 223.748
• Negative charged surface: 115.6
• Volume: 148.625
• Hydrophobic surface: 153.956
• Hydrophilic surface: 185.392

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 2
• 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