PUBCHEM-ZINC05131935

MMsINC code: MMs03206867

• Type: Ionized
• Formula: C₃H₁₀FN₂+
• SMILES: FCC([NH3+])CN
• InChI: InChI=1/C3H9FN2/c4-1-3(6)2-5/h3H,1-2,5-6H2/p+1/t3-/m0/s1

Potential Energy
Epot(MMFF94)=10.1848 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 93.125 g/mol
• logS: 0.72744
• SlogP: -1.4749
• Reactive groups: 1

Topological Properties

• Globularity: 0.213773
• Sterimol/B1: 2.37819
• Sterimol/B2: 2.53457
• Sterimol/B3: 3.06165
• Sterimol/B4: 4.18839
• Sterimol/L: 8.26559

Surface and Volume Properties

• Accessible surface: 261.752
• Positive charged surface: 220.879
• Negative charged surface: 40.8727
• Volume: 93.125
• Hydrophobic surface: 109.766
• Hydrophilic surface: 151.986

Pharmacophoric Properties

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