PUBCHEM-ZINC05131935

MMsINC code: MMs03206866

• Type: Neutral
• Formula: C₃H₉FN₂
• SMILES: FCC(N)CN
• InChI: InChI=1/C3H9FN2/c4-1-3(6)2-5/h3H,1-2,5-6H2/t3-/m0/s1

Potential Energy
Epot(MMFF94)=20.4527 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 92.117 g/mol
• logS: 0.70305
• SlogP: -0.7581
• Reactive groups: 1

Topological Properties

• Globularity: 0.192879
• Sterimol/B1: 2.48962
• Sterimol/B2: 2.57247
• Sterimol/B3: 3.11427
• Sterimol/B4: 4.29285
• Sterimol/L: 8.34635

Surface and Volume Properties

• Accessible surface: 255.946
• Positive charged surface: 191.385
• Negative charged surface: 64.5604
• Volume: 90.5
• Hydrophobic surface: 109.863
• Hydrophilic surface: 146.083

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• 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