TYGER-ZINC01443055

MMsINC code: MMs03950211

• Type: Ionized
• Formula: C₈H₁₀FN₂+
• SMILES: Fc1cc(C(=[NH2+])N)c(cc1)C
• InChI: InChI=1/C8H9FN2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4H,1H3,(H3,10,11)/p+1

Potential Energy
Epot(MMFF94)=13.3075 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 153.18 g/mol
• logS: -2.58227
• SlogP: -0.40148
• Reactive groups: 0

Topological Properties

• Globularity: 0.150942
• Sterimol/B1: 2.30196
• Sterimol/B2: 2.73485
• Sterimol/B3: 3.40826
• Sterimol/B4: 6.1786
• Sterimol/L: 9.8304

Surface and Volume Properties

• Accessible surface: 337.473
• Positive charged surface: 215.096
• Negative charged surface: 122.378
• Volume: 150
• Hydrophobic surface: 221.658
• Hydrophilic surface: 115.815

Pharmacophoric Properties

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