ACROSORGANICS-ZINC06731919

MMsINC code: MMs00019170

• Type: Neutral
• Formula: C₄H₈N₂O₃
• SMILES: OC(=O)NCC(=O)CN
• InChI: InChI=1/C4H8N2O3/c5-1-3(7)2-6-4(8)9/h6H,1-2,5H2,(H,8,9)

Potential Energy
Epot(MMFF94)=-3.6328 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.119 g/mol
• logS: 0.54969
• SlogP: -1.2182
• Reactive groups: 1

Topological Properties

• Globularity: 0.0314779
• Sterimol/B1: 2.31534
• Sterimol/B2: 2.49548
• Sterimol/B3: 2.58636
• Sterimol/B4: 3.65993
• Sterimol/L: 11.5389

Surface and Volume Properties

• Accessible surface: 309.304
• Positive charged surface: 219.032
• Negative charged surface: 90.2715
• Volume: 116
• Hydrophobic surface: 79.314
• Hydrophilic surface: 229.99

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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