PUBCHEM-ZINC06567913

MMsINC code: MMs03801882

• Type: Ionized
• Formula: C₇H₁₁N₂+
• SMILES: [NH3+]Cc1ccccc1N
• InChI: InChI=1/C7H10N2/c8-5-6-3-1-2-4-7(6)9/h1-4H,5,8-9H2/p+1

Potential Energy
Epot(MMFF94)=22.0624 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 123.179 g/mol
• logS: -0.74629
• SlogP: 0.2771
• Reactive groups: 0

Topological Properties

• Globularity: 0.101889
• Sterimol/B1: 2.64522
• Sterimol/B2: 2.69668
• Sterimol/B3: 2.80346
• Sterimol/B4: 5.59798
• Sterimol/L: 9.82114

Surface and Volume Properties

• Accessible surface: 316.506
• Positive charged surface: 234.742
• Negative charged surface: 81.7642
• Volume: 135
• Hydrophobic surface: 190.456
• Hydrophilic surface: 126.05

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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