PUBCHEM-ZINC06523755

MMsINC code: MMs03781812

• Type: Tautomer
• Formula: C₆H₉N₃O
• SMILES: O=C(N)C=1N(CC(=N)C=1)C
• InChI: InChI=1/C6H9N3O/c1-9-3-4(7)2-5(9)6(8)10/h2,7H,3H2,1H3,(H2,8,10)/b7-4-

Potential Energy
Epot(MMFF94)=53.4445 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 139.158 g/mol
• logS: -1.01931
• SlogP: -0.67923
• Reactive groups: 0

Topological Properties

• Globularity: 0.0434827
• Sterimol/B1: 1.969
• Sterimol/B2: 2.37527
• Sterimol/B3: 2.38533
• Sterimol/B4: 6.2942
• Sterimol/L: 9.77119

Surface and Volume Properties

• Accessible surface: 314.821
• Positive charged surface: 233.19
• Negative charged surface: 81.6319
• Volume: 133.375
• Hydrophobic surface: 145.797
• Hydrophilic surface: 169.024

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