APOLLO-ZINC04348085

MMsINC code: MMs00059164

• Type: Neutral
• Formula: C₇H₅FN₂
• SMILES: Fc1cc2nc[nH]c2cc1
• InChI: InChI=1/C7H5FN2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,(H,9,10)

Potential Energy
Epot(MMFF94)=12.9195 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 136.129 g/mol
• logS: -2.09956
• SlogP: 1.702
• Reactive groups: 0

Topological Properties

• Globularity: 2.92375e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09813
• Sterimol/B3: 3.0709
• Sterimol/B4: 4.79235
• Sterimol/L: 9.82323

Surface and Volume Properties

• Accessible surface: 291.354
• Positive charged surface: 171.756
• Negative charged surface: 119.598
• Volume: 121
• Hydrophobic surface: 237.382
• Hydrophilic surface: 53.972

Pharmacophoric Properties

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