OAKWOOD-ZINC02599031

MMsINC code: MMs02547264

• Type: Neutral
• Formula: C₅H₅FN₂
• SMILES: Fc1nc(N)ccc1
• InChI: InChI=1/C5H5FN2/c6-4-2-1-3-5(7)8-4/h1-3H,(H2,7,8)

Potential Energy
Epot(MMFF94)=4.85105 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 112.107 g/mol
• logS: -0.76512
• SlogP: 0.8029
• Reactive groups: 0

Topological Properties

• Globularity: 3.66649e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09792
• Sterimol/B3: 2.46106
• Sterimol/B4: 5.00677
• Sterimol/L: 8.60296

Surface and Volume Properties

• Accessible surface: 262.433
• Positive charged surface: 142.979
• Negative charged surface: 119.454
• Volume: 100.875
• Hydrophobic surface: 155.181
• Hydrophilic surface: 107.252

Pharmacophoric Properties

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