IBS-ZINC01565196

MMsINC code: MMs01771429

• Type: Neutral
• Formula: C₇H₉FN₃+
• SMILES: Fc1ccc(NC(=[NH2+])N)cc1
• InChI: InChI=1/C7H8FN3/c8-5-1-3-6(4-2-5)11-7(9)10/h1-4H,(H4,9,10,11)/p+1

Potential Energy
Epot(MMFF94)=-42.3483 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 154.168 g/mol
• logS: -2.00553
• SlogP: -0.6886
• Reactive groups: 0

Topological Properties

• Globularity: 0.040322
• Sterimol/B1: 2.097
• Sterimol/B2: 2.8544
• Sterimol/B3: 2.89779
• Sterimol/B4: 4.78115
• Sterimol/L: 11.2951

Surface and Volume Properties

• Accessible surface: 336.991
• Positive charged surface: 218.349
• Negative charged surface: 118.642
• Volume: 144
• Hydrophobic surface: 185.381
• Hydrophilic surface: 151.61

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 3
• 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