BACHEM-ZINC00901431

MMsINC code: MMs00482139

• Type: Neutral
• Formula: C₄H₈N₂O₃
• SMILES: OC(=O)CCNC(=O)N
• InChI: InChI=1/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)

Potential Energy
Epot(MMFF94)=-36.0726 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.119 g/mol
• logS: 0.41192
• SlogP: -0.8706
• Reactive groups: 0

Topological Properties

• Globularity: 0.0289888
• Sterimol/B1: 2.11065
• Sterimol/B2: 2.37492
• Sterimol/B3: 2.3753
• Sterimol/B4: 3.94482
• Sterimol/L: 11.4959

Surface and Volume Properties

• Accessible surface: 305.127
• Positive charged surface: 206.82
• Negative charged surface: 98.3074
• Volume: 114.75
• Hydrophobic surface: 74.3288
• Hydrophilic surface: 230.7982

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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