NCID-ZINC01765344

MMsINC code: MMs02369448

• Type: Neutral
• Formula: C₅H₁₀N₂O₂
• SMILES: OC(=O)CN(C(=N)C)C
• InChI: InChI=1/C5H10N2O2/c1-4(6)7(2)3-5(8)9/h6H,3H2,1-2H3,(H,8,9)/b6-4-

Potential Energy
Epot(MMFF94)=24.3068 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.147 g/mol
• logS: 0.13892
• SlogP: -3e-05
• Reactive groups: 1

Topological Properties

• Globularity: 0.203066
• Sterimol/B1: 3.04989
• Sterimol/B2: 3.13165
• Sterimol/B3: 3.53718
• Sterimol/B4: 4.61575
• Sterimol/L: 9.40103

Surface and Volume Properties

• Accessible surface: 306.198
• Positive charged surface: 212.513
• Negative charged surface: 93.6844
• Volume: 126
• Hydrophobic surface: 161.957
• Hydrophilic surface: 144.241

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