NCID-ZINC01595325

MMsINC code: MMs02249655

• Type: Neutral
• Formula: C₇H₅F₂N₂+
• SMILES: Fc1cc2[nH]c[nH+]c2cc1F
• InChI: InChI=1/C7H4F2N2/c8-4-1-6-7(2-5(4)9)11-3-10-6/h1-3H,(H,10,11)/p+1

Potential Energy
Epot(MMFF94)=15.1536 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 155.127 g/mol
• logS: -2.37015
• SlogP: 1.2602
• Reactive groups: 0

Topological Properties

• Globularity: 1.34709e-08
• Sterimol/B1: 2.09719
• Sterimol/B2: 2.0972
• Sterimol/B3: 2.56705
• Sterimol/B4: 5.4642
• Sterimol/L: 9.70532

Surface and Volume Properties

• Accessible surface: 301.562
• Positive charged surface: 189.62
• Negative charged surface: 111.942
• Volume: 127.375
• Hydrophobic surface: 192.755
• Hydrophilic surface: 108.807

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 2
• 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