NCID-ZINC05540609

MMsINC code: MMs02471696

• Type: Neutral
• Formula: C₆H₄N₃S-
• SMILES: [S-]c1nccc2[nH]cnc12
• InChI: InChI=1/C6H5N3S/c10-6-5-4(1-2-7-6)8-3-9-5/h1-3H,(H,7,10)(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=28.9351 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 150.185 g/mol
• logS: -2.00948
• SlogP: 0.8637
• Reactive groups: 0

Topological Properties

• Globularity: 2.10535e-08
• Sterimol/B1: 2.34755
• Sterimol/B2: 2.34845
• Sterimol/B3: 2.56506
• Sterimol/B4: 6.90215
• Sterimol/L: 9.36611

Surface and Volume Properties

• Accessible surface: 302.848
• Positive charged surface: 171.389
• Negative charged surface: 131.459
• Volume: 130
• Hydrophobic surface: 154.949
• Hydrophilic surface: 147.899

Pharmacophoric Properties

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