NCID-ZINC01598478

MMsINC code: MMs02252011

• Type: Tautomer
• Formula: C₈H₁₁N₂+
• SMILES: [nH+]1ccccc1NCC=C
• InChI: InChI=1/C8H10N2/c1-2-6-9-8-5-3-4-7-10-8/h2-5,7H,1,6H2,(H,9,10)/p+1

Potential Energy
Epot(MMFF94)=17.5759 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 135.19 g/mol
• logS: -0.7063
• SlogP: 1.0986
• Reactive groups: 0

Topological Properties

• Globularity: 0.0413277
• Sterimol/B1: 2.463
• Sterimol/B2: 3.37698
• Sterimol/B3: 3.45677
• Sterimol/B4: 3.80671
• Sterimol/L: 12.4132

Surface and Volume Properties

• Accessible surface: 347.163
• Positive charged surface: 243.591
• Negative charged surface: 103.572
• Volume: 150.75
• Hydrophobic surface: 223.671
• Hydrophilic surface: 123.492

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• 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