NANOSIN-ZINC04747496

MMsINC code: MMs02211258

• Type: Neutral
• Formula: C₆H₉N₃OS
• SMILES: s1cc(nc1CCN)C(=O)N
• InChI: InChI=1/C6H9N3OS/c7-2-1-5-9-4(3-11-5)6(8)10/h3H,1-2,7H2,(H2,8,10)

Potential Energy
Epot(MMFF94)=11.998 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 171.224 g/mol
• logS: -0.21776
• SlogP: -0.25683
• Reactive groups: 0

Topological Properties

• Globularity: 0.0588805
• Sterimol/B1: 2.46481
• Sterimol/B2: 2.61301
• Sterimol/B3: 3.08758
• Sterimol/B4: 5.31417
• Sterimol/L: 11.7043

Surface and Volume Properties

• Accessible surface: 357.83
• Positive charged surface: 232.01
• Negative charged surface: 125.82
• Volume: 149.375
• Hydrophobic surface: 177.032
• Hydrophilic surface: 180.798

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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