PUBCHEM-ZINC06855946

MMsINC code: MMs03875934

• Type: Ionized
• Formula: C₉H₁₃N₂+
• SMILES: [NH2+](Cc1cccnc1)CC=C
• InChI: InChI=1/C9H12N2/c1-2-5-10-7-9-4-3-6-11-8-9/h2-4,6,8,10H,1,5,7H2/p+1

Potential Energy
Epot(MMFF94)=12.3658 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 149.217 g/mol
• logS: -0.33908
• SlogP: 0.5974
• Reactive groups: 0

Topological Properties

• Globularity: 0.0999729
• Sterimol/B1: 2.28587
• Sterimol/B2: 3.35136
• Sterimol/B3: 3.92331
• Sterimol/B4: 4.15313
• Sterimol/L: 12.7515

Surface and Volume Properties

• Accessible surface: 382.856
• Positive charged surface: 279.709
• Negative charged surface: 103.147
• Volume: 169
• Hydrophobic surface: 279.832
• Hydrophilic surface: 103.024

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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