OAKWOOD-ZINC00874399

MMsINC code: MMs02543077

• Type: Ionized
• Formula: C₅H₇N₂O₃-
• SMILES: O=C1NCCN1CC(=O)[O-]
• InChI: InChI=1/C5H8N2O3/c8-4(9)3-7-2-1-6-5(7)10/h1-3H2,(H,6,10)(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=11.45 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.122 g/mol
• logS: 0.09653
• SlogP: -2.2385
• Reactive groups: 0

Topological Properties

• Globularity: 0.130798
• Sterimol/B1: 2.67511
• Sterimol/B2: 3.04847
• Sterimol/B3: 3.09459
• Sterimol/B4: 4.98638
• Sterimol/L: 9.09459

Surface and Volume Properties

• Accessible surface: 305.394
• Positive charged surface: 199.643
• Negative charged surface: 105.751
• Volume: 122.625
• Hydrophobic surface: 133.636
• Hydrophilic surface: 171.758

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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