NCID-ZINC01659983

MMsINC code: MMs02297449

• Type: Neutral
• Formula: C₉H₁₂N+
• SMILES: [NH+](=C\C)/Cc1ccccc1
• InChI: InChI=1/C9H11N/c1-2-10-8-9-6-4-3-5-7-9/h2-7H,8H2,1H3/p+1/b10-2+

Potential Energy
Epot(MMFF94)=26.7444 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 134.202 g/mol
• logS: -1.46873
• SlogP: 0.6243
• Reactive groups: 0

Topological Properties

• Globularity: 0.12698
• Sterimol/B1: 2.34607
• Sterimol/B2: 3.71898
• Sterimol/B3: 4.00375
• Sterimol/B4: 4.37774
• Sterimol/L: 11.8018

Surface and Volume Properties

• Accessible surface: 361.032
• Positive charged surface: 244.412
• Negative charged surface: 116.62
• Volume: 156
• Hydrophobic surface: 325.992
• Hydrophilic surface: 35.04

Pharmacophoric Properties

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