PUBCHEM-ZINC06870007

MMsINC code: MMs03883849

• Type: Ionized
• Formula: C₈H₁₃N₂+
• SMILES: [NH2+](Cc1ncccc1)CC
• InChI: InChI=1/C8H12N2/c1-2-9-7-8-5-3-4-6-10-8/h3-6,9H,2,7H2,1H3/p+1

Potential Energy
Epot(MMFF94)=15.0536 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 137.206 g/mol
• logS: -0.32298
• SlogP: 0.4313
• Reactive groups: 0

Topological Properties

• Globularity: 0.037971
• Sterimol/B1: 2.55563
• Sterimol/B2: 2.86334
• Sterimol/B3: 3.44868
• Sterimol/B4: 4.42015
• Sterimol/L: 12.089

Surface and Volume Properties

• Accessible surface: 358.128
• Positive charged surface: 276.554
• Negative charged surface: 81.5739
• Volume: 156
• Hydrophobic surface: 299.342
• Hydrophilic surface: 58.786

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