PUBCHEM-ZINC05113415

MMsINC code: MMs03201673

• Type: Ionized
• Formula: C₄H₁₁F₂N₂+
• SMILES: FC(F)(CC[NH3+])CN
• InChI: InChI=1/C4H10F2N2/c5-4(6,3-8)1-2-7/h1-3,7-8H2/p+1

Potential Energy
Epot(MMFF94)=17.2298 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 125.142 g/mol
• logS: 0.14602
• SlogP: -0.3677
• Reactive groups: 0

Topological Properties

• Globularity: 0.0860361
• Sterimol/B1: 2.32832
• Sterimol/B2: 2.45567
• Sterimol/B3: 2.84616
• Sterimol/B4: 3.23564
• Sterimol/L: 10.4688

Surface and Volume Properties

• Accessible surface: 303.242
• Positive charged surface: 232.789
• Negative charged surface: 70.4536
• Volume: 115.625
• Hydrophobic surface: 104.151
• Hydrophilic surface: 199.091

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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