PUBCHEM-ZINC01532167

MMsINC code: MMs02813514

• Type: Ionized
• Formula: C₄H₅N₂O₄-
• SMILES: O=C(NC(=O)NC)C(=O)[O-]
• InChI: InChI=1/C4H6N2O4/c1-5-4(10)6-2(7)3(8)9/h1H3,(H,8,9)(H2,5,6,7,10)/p-1

Potential Energy
Epot(MMFF94)=6.36951 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.094 g/mol
• logS: -0.24793
• SlogP: -2.8081
• Reactive groups: 0

Topological Properties

• Globularity: 0.0172376
• Sterimol/B1: 2.37259
• Sterimol/B2: 2.38199
• Sterimol/B3: 3.3508
• Sterimol/B4: 3.57292
• Sterimol/L: 11.1722

Surface and Volume Properties

• Accessible surface: 303.35
• Positive charged surface: 174.511
• Negative charged surface: 128.839
• Volume: 116.125
• Hydrophobic surface: 88.3802
• Hydrophilic surface: 214.9698

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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