NCID-ZINC04726616

MMsINC code: MMs02398544

• Type: Neutral
• Formula: C₆H₁₂N₂O₃
• SMILES: OC(=O)CN(N=O)CC(C)C
• InChI: InChI=1/C6H12N2O3/c1-5(2)3-8(7-11)4-6(9)10/h5H,3-4H2,1-2H3,(H,9,10)

Potential Energy
Epot(MMFF94)=32.762 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 160.173 g/mol
• logS: -0.51742
• SlogP: 0.7104
• Reactive groups: 0

Topological Properties

• Globularity: 0.197011
• Sterimol/B1: 2.37939
• Sterimol/B2: 3.54773
• Sterimol/B3: 3.79265
• Sterimol/B4: 4.20691
• Sterimol/L: 10.9107

Surface and Volume Properties

• Accessible surface: 344.893
• Positive charged surface: 202.901
• Negative charged surface: 141.991
• Volume: 150.125
• Hydrophobic surface: 213.565
• Hydrophilic surface: 131.328

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