NCID-ZINC05463736

MMsINC code: MMs02464555

• Type: Ionized
• Formula: C₃H₉N₂O₂+
• SMILES: O=C(N(O)C)C[NH3+]
• InChI: InChI=1/C3H8N2O2/c1-5(7)3(6)2-4/h7H,2,4H2,1H3/p+1

Potential Energy
Epot(MMFF94)=24.0015 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 105.117 g/mol
• logS: 0.76653
• SlogP: -1.9241
• Reactive groups: 0

Topological Properties

• Globularity: 0.0694481
• Sterimol/B1: 2.31892
• Sterimol/B2: 2.44449
• Sterimol/B3: 2.84952
• Sterimol/B4: 3.84564
• Sterimol/L: 9.20347

Surface and Volume Properties

• Accessible surface: 281.605
• Positive charged surface: 237.721
• Negative charged surface: 43.884
• Volume: 100.625
• Hydrophobic surface: 119.076
• Hydrophilic surface: 162.529

Pharmacophoric Properties

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