NCID-ZINC04772446

MMsINC code: MMs02403128

• Type: Neutral
• Formula: C₆H₅FN₃+
• SMILES: Fc1nccc2[nH+]c[nH]c12
• InChI: InChI=1/C6H4FN3/c7-6-5-4(1-2-8-6)9-3-10-5/h1-3H,(H,9,10)/p+1

Potential Energy
Epot(MMFF94)=22.8152 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 138.125 g/mol
• logS: -1.12829
• SlogP: 0.5161
• Reactive groups: 0

Topological Properties

• Globularity: 1.82343e-08
• Sterimol/B1: 2.09729
• Sterimol/B2: 2.09762
• Sterimol/B3: 2.55201
• Sterimol/B4: 5.62967
• Sterimol/L: 9.58364

Surface and Volume Properties

• Accessible surface: 287.875
• Positive charged surface: 211.205
• Negative charged surface: 76.6694
• Volume: 119.625
• Hydrophobic surface: 143.718
• Hydrophilic surface: 144.157

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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