NCID-ZINC01673599

MMsINC code: MMs02309441

• Type: Neutral
• Formula: C₇H₄F₂N₂
• SMILES: Fc1cc(F)cc2nc[nH]c12
• InChI: InChI=1/C7H4F2N2/c8-4-1-5(9)7-6(2-4)10-3-11-7/h1-3H,(H,10,11)

Potential Energy
Epot(MMFF94)=6.21964 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 154.119 g/mol
• logS: -2.39454
• SlogP: 1.8411
• Reactive groups: 0

Topological Properties

• Globularity: 2.3943e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09861
• Sterimol/B3: 2.5521
• Sterimol/B4: 5.59151
• Sterimol/L: 9.82448

Surface and Volume Properties

• Accessible surface: 298.163
• Positive charged surface: 160.821
• Negative charged surface: 137.343
• Volume: 124.75
• Hydrophobic surface: 245.07
• Hydrophilic surface: 53.093

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