PUBCHEM-ZINC04214825

MMsINC code: MMs03102049

• Type: Neutral
• Formula: C₂H₆N₂O₃
• SMILES: O([N+](=O)[O-])CCN
• InChI: InChI=1/C2H6N2O3/c3-1-2-7-4(5)6/h1-3H2

Potential Energy
Epot(MMFF94)=10.8216 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 106.081 g/mol
• logS: -0.17539
• SlogP: -0.8466
• Reactive groups: 1

Topological Properties

• Globularity: 0.134447
• Sterimol/B1: 2.57328
• Sterimol/B2: 2.62821
• Sterimol/B3: 3.04432
• Sterimol/B4: 3.38426
• Sterimol/L: 9.02439

Surface and Volume Properties

• Accessible surface: 261.673
• Positive charged surface: 150.792
• Negative charged surface: 110.88
• Volume: 86.125
• Hydrophobic surface: 89.3408
• Hydrophilic surface: 172.3322

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• 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