ASINEX-ZINC03394130

MMsINC code: MMs00288675

• Type: Neutral
• Formula: C₅H₆N₂O₄
• SMILES: O=C1N(CC(O)=O)C(=O)NC1
• InChI: InChI=1/C5H6N2O4/c8-3-1-6-5(11)7(3)2-4(9)10/h1-2H2,(H,6,11)(H,9,10)

Potential Energy
Epot(MMFF94)=-12.0413 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 158.113 g/mol
• logS: -0.03033
• SlogP: -1.3772
• Reactive groups: 0

Topological Properties

• Globularity: 0.140606
• Sterimol/B1: 3.01212
• Sterimol/B2: 3.15404
• Sterimol/B3: 3.39488
• Sterimol/B4: 4.59123
• Sterimol/L: 9.82689

Surface and Volume Properties

• Accessible surface: 308.722
• Positive charged surface: 192.712
• Negative charged surface: 116.009
• Volume: 125.375
• Hydrophobic surface: 74.674
• Hydrophilic surface: 234.048

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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