BACHEM-ZINC00901431

MMsINC code: MMs00482140

• Type: Ionized
• Formula: C₄H₇N₂O₃-
• SMILES: O=C([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)/p-1

Potential Energy
Epot(MMFF94)=-37.8918 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 131.111 g/mol
• logS: 0.15147
• SlogP: -2.2053
• Reactive groups: 0

Topological Properties

• Globularity: 0.0362984
• Sterimol/B1: 2.13385
• Sterimol/B2: 2.36903
• Sterimol/B3: 2.37054
• Sterimol/B4: 3.97719
• Sterimol/L: 11.0613

Surface and Volume Properties

• Accessible surface: 300.932
• Positive charged surface: 182.453
• Negative charged surface: 118.479
• Volume: 113
• Hydrophobic surface: 69.7572
• Hydrophilic surface: 231.1748

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 1
• Acid groups: 2
• 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