ALFAAESAR-ZINC01673571

MMsINC code: MMs00021713

• Type: Tautomer
• Formula: C₅H₇ClN₃+
• SMILES: Clc1cc([nH+]c(N)c1)N
• InChI: InChI=1/C5H6ClN3/c6-3-1-4(7)9-5(8)2-3/h1-2H,(H4,7,8,9)/p+1

Potential Energy
Epot(MMFF94)=7.203 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.585 g/mol
• logS: -0.90092
• SlogP: 0.3185
• Reactive groups: 0

Topological Properties

• Globularity: 2.23469e-08
• Sterimol/B1: 2.09722
• Sterimol/B2: 2.09725
• Sterimol/B3: 4.45482
• Sterimol/B4: 4.4587
• Sterimol/L: 9.08596

Surface and Volume Properties

• Accessible surface: 305.308
• Positive charged surface: 181.828
• Negative charged surface: 123.48
• Volume: 125.375
• Hydrophobic surface: 140.033
• Hydrophilic surface: 165.275

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