NCID-ZINC01595325

MMsINC code: MMs02249656

• Type: Tautomer
• Formula: C₇H₄F₂N₂
• SMILES: Fc1cc2nc[nH]c2cc1F
• InChI: InChI=1/C7H4F2N2/c8-4-1-6-7(2-5(4)9)11-3-10-6/h1-3H,(H,10,11)

Potential Energy
Epot(MMFF94)=15.5561 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: 3.02663e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09852
• Sterimol/B3: 2.55813
• Sterimol/B4: 5.3233
• Sterimol/L: 9.81422

Surface and Volume Properties

• Accessible surface: 297.526
• Positive charged surface: 161.766
• Negative charged surface: 135.76
• Volume: 123.5
• Hydrophobic surface: 242.678
• Hydrophilic surface: 54.848

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