PUBCHEM-ZINC05112763

MMsINC code: MMs03201177

• Type: Ionized
• Formula: C₄H₅N₃O₃
• SMILES: O=C([O-])CN/C(/O)=C\[N+]#N
• InChI: InChI=1/C4H5N3O3/c5-7-1-3(8)6-2-4(9)10/h1,6H,2H2,(H-,8,9,10)/b3-1-

Potential Energy
Epot(MMFF94)=-4.8049 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.102 g/mol
• logS: 0.37252
• SlogP: -1.46412
• Reactive groups: 0

Topological Properties

• Globularity: 0.0213021
• Sterimol/B1: 2.3823
• Sterimol/B2: 2.38237
• Sterimol/B3: 2.76764
• Sterimol/B4: 4.0661
• Sterimol/L: 11.9565

Surface and Volume Properties

• Accessible surface: 307.484
• Positive charged surface: 129.094
• Negative charged surface: 178.391
• Volume: 116.625
• Hydrophobic surface: 102.568
• Hydrophilic surface: 204.916

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 2
• Basic groups: 1
• 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