NCID-ZINC01583793

MMsINC code: MMs02240583

• Type: Neutral
• Formula: C₅H₄FN₄+
• SMILES: Fc1nc2[nH+]c[nH]c2cn1
• InChI: InChI=1/C5H3FN4/c6-5-7-1-3-4(10-5)9-2-8-3/h1-2H,(H,7,8,9,10)/p+1

Potential Energy
Epot(MMFF94)=4.61275 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 139.113 g/mol
• logS: -2.34427
• SlogP: -0.0889
• Reactive groups: 1

Topological Properties

• Globularity: 2.73426e-08
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09744
• Sterimol/B3: 2.56716
• Sterimol/B4: 4.93098
• Sterimol/L: 9.66766

Surface and Volume Properties

• Accessible surface: 283.315
• Positive charged surface: 202.557
• Negative charged surface: 80.7576
• Volume: 113
• Hydrophobic surface: 83.5016
• Hydrophilic surface: 199.8134

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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