MDPI-ZINC04701037

MMsINC code: MMs02187539

• Type: Neutral
• Formula: C₂H₆N₂O₂
• SMILES: O=C(NO)CN
• InChI: InChI=1/C2H6N2O2/c3-1-2(5)4-6/h6H,1,3H2,(H,4,5)

Potential Energy
Epot(MMFF94)=45.0698 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 90.082 g/mol
• logS: 0.63615
• SlogP: -1.5495
• Reactive groups: 0

Topological Properties

• Globularity: 0.0438446
• Sterimol/B1: 2.22206
• Sterimol/B2: 2.28684
• Sterimol/B3: 2.44778
• Sterimol/B4: 3.79096
• Sterimol/L: 9.09573

Surface and Volume Properties

• Accessible surface: 247.005
• Positive charged surface: 173.014
• Negative charged surface: 73.991
• Volume: 78.125
• Hydrophobic surface: 48.8669
• Hydrophilic surface: 198.1381

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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