NCID-ZINC01596847

MMsINC code: MMs02250801

• Type: Ionized
• Formula: C₈H₁₁N₂O+
• SMILES: O=C(Nc1ccccc1)C[NH3+]
• InChI: InChI=1/C8H10N2O/c9-6-8(11)10-7-4-2-1-3-5-7/h1-5H,6,9H2,(H,10,11)/p+1

Potential Energy
Epot(MMFF94)=31.1817 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 151.189 g/mol
• logS: -1.25394
• SlogP: -0.133
• Reactive groups: 0

Topological Properties

• Globularity: 0.0161282
• Sterimol/B1: 2.32607
• Sterimol/B2: 2.56024
• Sterimol/B3: 3.544
• Sterimol/B4: 4.1669
• Sterimol/L: 12.4382

Surface and Volume Properties

• Accessible surface: 359.578
• Positive charged surface: 246.574
• Negative charged surface: 113.005
• Volume: 156.75
• Hydrophobic surface: 233.512
• Hydrophilic surface: 126.066

Pharmacophoric Properties

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