NCID-ZINC01671382

MMsINC code: MMs02307380

• Type: Neutral
• Formula: C₇H₅F₂N₃
• SMILES: Fc1cc(F)c2[nH]cnc2c1N
• InChI: InChI=1/C7H5F2N3/c8-3-1-4(9)6-7(5(3)10)12-2-11-6/h1-2H,10H2,(H,11,12)

Potential Energy
Epot(MMFF94)=29.7447 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 169.134 g/mol
• logS: -2.11542
• SlogP: 1.4233
• Reactive groups: 0

Topological Properties

• Globularity: 1.99913e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09871
• Sterimol/B3: 2.64566
• Sterimol/B4: 5.7607
• Sterimol/L: 9.42405

Surface and Volume Properties

• Accessible surface: 315.862
• Positive charged surface: 196.902
• Negative charged surface: 118.96
• Volume: 133.5
• Hydrophobic surface: 208.017
• Hydrophilic surface: 107.845

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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