PUBCHEM-ZINC05113375

MMsINC code: MMs03201644

• Type: Neutral
• Formula: C₄H₇N₃O₄
• SMILES: OC(=O)CCN(N=O)C(=O)N
• InChI: InChI=1/C4H7N3O4/c5-4(10)7(6-11)2-1-3(8)9/h1-2H2,(H2,5,10)(H,8,9)

Potential Energy
Epot(MMFF94)=6.11183 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 161.117 g/mol
• logS: -0.02143
• SlogP: -0.4768
• Reactive groups: 0

Topological Properties

• Globularity: 0.114063
• Sterimol/B1: 2.11554
• Sterimol/B2: 3.47464
• Sterimol/B3: 3.69881
• Sterimol/B4: 3.93341
• Sterimol/L: 10.6297

Surface and Volume Properties

• Accessible surface: 315.911
• Positive charged surface: 166.889
• Negative charged surface: 149.022
• Volume: 126
• Hydrophobic surface: 123.183
• Hydrophilic surface: 192.728

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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