SYNCHEM-ZINC02563807

MMsINC code: MMs03944267

• Type: Neutral
• Formula: C₅H₅N₃O₂
• SMILES: OC(=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)

Potential Energy
Epot(MMFF94)=-13.6031 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 139.114 g/mol
• logS: -0.57976
• SlogP: -0.243
• Reactive groups: 0

Topological Properties

• Globularity: 1.85204e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09848
• Sterimol/B3: 2.46955
• Sterimol/B4: 4.79018
• Sterimol/L: 10.4903

Surface and Volume Properties

• Accessible surface: 292.095
• Positive charged surface: 208.926
• Negative charged surface: 83.1688
• Volume: 116.25
• Hydrophobic surface: 86.5618
• Hydrophilic surface: 205.5332

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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