NCID-ZINC01698809

MMsINC code: MMs02329078

• Type: Neutral
• Formula: C₄H₉F₂N
• SMILES: FCCNCCF
• InChI: InChI=1/C4H9F2N/c5-1-3-7-4-2-6/h7H,1-4H2

Potential Energy
Epot(MMFF94)=14.151 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 109.119 g/mol
• logS: -0.00486
• SlogP: 0.515
• Reactive groups: 1

Topological Properties

• Globularity: 0.0961434
• Sterimol/B1: 2.24728
• Sterimol/B2: 2.46333
• Sterimol/B3: 2.60739
• Sterimol/B4: 3.13603
• Sterimol/L: 10.1936

Surface and Volume Properties

• Accessible surface: 283.195
• Positive charged surface: 202.769
• Negative charged surface: 80.4257
• Volume: 105.375
• Hydrophobic surface: 188.991
• Hydrophilic surface: 94.204

Pharmacophoric Properties

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