MDPI-ZINC04701037

MMsINC code: MMs02187540

• Type: Ionized
• Formula: C₂H₇N₂O₂+
• SMILES: O=C(NO)C[NH3+]
• InChI: InChI=1/C2H6N2O2/c3-1-2(5)4-6/h6H,1,3H2,(H,4,5)/p+1

Potential Energy
Epot(MMFF94)=25.7214 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 91.09 g/mol
• logS: 0.66054
• SlogP: -2.2663
• Reactive groups: 0

Topological Properties

• Globularity: 0.0696068
• Sterimol/B1: 2.21863
• Sterimol/B2: 2.3842
• Sterimol/B3: 2.38457
• Sterimol/B4: 3.79753
• Sterimol/L: 8.8026

Surface and Volume Properties

• Accessible surface: 249.293
• Positive charged surface: 183.259
• Negative charged surface: 66.0341
• Volume: 81.5
• Hydrophobic surface: 40.3646
• Hydrophilic surface: 208.9284

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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