PUBCHEM-ZINC05513582

MMsINC code: MMs03293391

• Type: Neutral
• Formula: C₆H₁₂N₂O₃
• SMILES: OC(=O)CN(N=O)CCCC
• InChI: InChI=1/C6H12N2O3/c1-2-3-4-8(7-11)5-6(9)10/h2-5H2,1H3,(H,9,10)

Potential Energy
Epot(MMFF94)=21.5645 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 160.173 g/mol
• logS: -0.83087
• SlogP: 0.8545
• Reactive groups: 0

Topological Properties

• Globularity: 0.106035
• Sterimol/B1: 2.52862
• Sterimol/B2: 2.80415
• Sterimol/B3: 3.63644
• Sterimol/B4: 4.63892
• Sterimol/L: 12.0712

Surface and Volume Properties

• Accessible surface: 360.361
• Positive charged surface: 223.382
• Negative charged surface: 136.979
• Volume: 150.625
• Hydrophobic surface: 244.446
• Hydrophilic surface: 115.915

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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