NCID-ZINC05368310

MMsINC code: MMs02454704

• Type: Neutral
• Formula: C₄H₈N₂O₃
• SMILES: OC(=O)C(N(N=O)C)C
• InChI: InChI=1/C4H8N2O3/c1-3(4(7)8)6(2)5-9/h3H,1-2H3,(H,7,8)/t3-/m0/s1

Potential Energy
Epot(MMFF94)=30.5501 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.119 g/mol
• logS: -0.11388
• SlogP: 0.0727
• Reactive groups: 0

Topological Properties

• Globularity: 0.268241
• Sterimol/B1: 2.28284
• Sterimol/B2: 3.19303
• Sterimol/B3: 3.56808
• Sterimol/B4: 5.10585
• Sterimol/L: 8.97427

Surface and Volume Properties

• Accessible surface: 296.989
• Positive charged surface: 182.329
• Negative charged surface: 114.66
• Volume: 115.375
• Hydrophobic surface: 188.429
• Hydrophilic surface: 108.56

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1