NCID-ZINC04772447

MMsINC code: MMs02403131

• Type: Neutral
• Formula: C₆H₅FN₃+
• SMILES: Fc1nc2[nH]c[nH+]c2cc1
• InChI: InChI=1/C6H4FN3/c7-5-2-1-4-6(10-5)9-3-8-4/h1-3H,(H,8,9,10)/p+1

Potential Energy
Epot(MMFF94)=10.2028 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 138.125 g/mol
• logS: -2.36535
• SlogP: 0.5161
• Reactive groups: 0

Topological Properties

• Globularity: 1.87188e-08
• Sterimol/B1: 2.09704
• Sterimol/B2: 2.09757
• Sterimol/B3: 2.56627
• Sterimol/B4: 4.77849
• Sterimol/L: 9.5422

Surface and Volume Properties

• Accessible surface: 290.862
• Positive charged surface: 191.447
• Negative charged surface: 99.4156
• Volume: 118.125
• Hydrophobic surface: 141.518
• Hydrophilic surface: 149.344

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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