AURORAFEINCHEMIE-ZINC06732183

MMsINC code: MMs00480214

• Type: Neutral
• Formula: C₈H₁₃N₂+
• SMILES: [NH3+]C(C)c1ccccc1N
• InChI: InChI=1/C8H12N2/c1-6(9)7-4-2-3-5-8(7)10/h2-6H,9-10H2,1H3/p+1/t6-/m1/s1

Potential Energy
Epot(MMFF94)=26.1731 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 137.206 g/mol
• logS: -1.0735
• SlogP: 0.6672
• Reactive groups: 0

Topological Properties

• Globularity: 0.120612
• Sterimol/B1: 2.39867
• Sterimol/B2: 3.16247
• Sterimol/B3: 3.61843
• Sterimol/B4: 5.33
• Sterimol/L: 10.2336

Surface and Volume Properties

• Accessible surface: 338.615
• Positive charged surface: 243.457
• Negative charged surface: 95.158
• Volume: 153.375
• Hydrophobic surface: 214.247
• Hydrophilic surface: 124.368

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1