SYNCHEM-ZINC02563807

MMsINC code: MMs03944268

• Type: Ionized
• Formula: C₅H₄N₃O₂-
• SMILES: O=C([O-])c1cnc(nc1)N
• InChI: InChI=1/C5H5N3O2/c6-5-7-1-3(2-8-5)4(9)10/h1-2H,(H,9,10)(H2,6,7,8)/p-1

Potential Energy
Epot(MMFF94)=-25.9821 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 138.106 g/mol
• logS: -0.84021
• SlogP: -1.5777
• Reactive groups: 0

Topological Properties

• Globularity: 6.22798e-09
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09739
• Sterimol/B3: 2.45997
• Sterimol/B4: 4.7788
• Sterimol/L: 9.89936

Surface and Volume Properties

• Accessible surface: 285.001
• Positive charged surface: 172.57
• Negative charged surface: 112.431
• Volume: 116.125
• Hydrophobic surface: 83.1109
• Hydrophilic surface: 201.8901

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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