APOLLO-ZINC00166456

MMsINC code: MMs00048061

• Type: Tautomer
• Formula: C₅H₇N₃S
• SMILES: s1cc(nc1C)C(N)=N
• InChI: InChI=1/C5H7N3S/c1-3-8-4(2-9-3)5(6)7/h2H,1H3,(H3,6,7)

Potential Energy
Epot(MMFF94)=10.9599 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 141.198 g/mol
• logS: -0.8526
• SlogP: 0.73559
• Reactive groups: 0

Topological Properties

• Globularity: 0.0172168
• Sterimol/B1: 2.19106
• Sterimol/B2: 2.51197
• Sterimol/B3: 2.86919
• Sterimol/B4: 4.59513
• Sterimol/L: 10.3666

Surface and Volume Properties

• Accessible surface: 312.809
• Positive charged surface: 182.073
• Negative charged surface: 130.736
• Volume: 127.75
• Hydrophobic surface: 185.536
• Hydrophilic surface: 127.273

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