NCID-ZINC01644968

MMsINC code: MMs02285961

• Type: Tautomer
• Formula: C₄H₅N₃O₃
• SMILES: OC=1NC(=O)NC=1C(=O)N
• InChI: InChI=1/C4H5N3O3/c5-2(8)1-3(9)7-4(10)6-1/h9H,(H2,5,8)(H2,6,7,10)

Potential Energy
Epot(MMFF94)=14.613 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.102 g/mol
• logS: -0.33314
• SlogP: -1.4884
• Reactive groups: 0

Topological Properties

• Globularity: 1.11735e-06
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09952
• Sterimol/B3: 3.80595
• Sterimol/B4: 4.26436
• Sterimol/L: 9.02722

Surface and Volume Properties

• Accessible surface: 285.381
• Positive charged surface: 182.978
• Negative charged surface: 102.404
• Volume: 110
• Hydrophobic surface: 23.9896
• Hydrophilic surface: 261.3914

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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