PUBCHEM-ZINC02555318

MMsINC code: MMs02900359

• Type: Ionized
• Formula: C₇H₁₁N₂+
• SMILES: [NH3+]Cc1cc(N)ccc1
• InChI: InChI=1/C7H10N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,5,8-9H2/p+1

Potential Energy
Epot(MMFF94)=19.8764 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: 0.077787
• Sterimol/B1: 2.52938
• Sterimol/B2: 2.55275
• Sterimol/B3: 2.74377
• Sterimol/B4: 5.59837
• Sterimol/L: 9.99832

Surface and Volume Properties

• Accessible surface: 322.44
• Positive charged surface: 244.761
• Negative charged surface: 77.6782
• Volume: 136
• Hydrophobic surface: 179.795
• Hydrophilic surface: 142.645

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