CHEMBLOCK-ZINC00034771

MMsINC code: MMs00486979

• Type: Neutral
• Formula: C₇H₅FN₅-
• SMILES: Fc1ccc(cc1N)-c1nnn[n-]1
• InChI: InChI=1/C7H5FN5/c8-5-2-1-4(3-6(5)9)7-10-12-13-11-7/h1-3H,9H2/q-1

Potential Energy
Epot(MMFF94)=38.101 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 178.15 g/mol
• logS: -2.06137
• SlogP: 0.2171
• Reactive groups: 0

Topological Properties

• Globularity: 1.94698e-08
• Sterimol/B1: 2.09726
• Sterimol/B2: 2.09734
• Sterimol/B3: 2.85101
• Sterimol/B4: 5.32252
• Sterimol/L: 11.1842

Surface and Volume Properties

• Accessible surface: 335.117
• Positive charged surface: 133.5
• Negative charged surface: 201.617
• Volume: 147.375
• Hydrophobic surface: 155.224
• Hydrophilic surface: 179.893

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 0
• Acid groups: 4
• Basic groups: 0
• 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