OAKWOOD-ZINC00874399

MMsINC code: MMs02543076

• Type: Neutral
• Formula: C₅H₈N₂O₃
• 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)

Potential Energy
Epot(MMFF94)=5.74472 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.13 g/mol
• logS: 0.35698
• SlogP: -0.9038
• Reactive groups: 0

Topological Properties

• Globularity: 0.154621
• Sterimol/B1: 2.73634
• Sterimol/B2: 2.96972
• Sterimol/B3: 3.19564
• Sterimol/B4: 4.52134
• Sterimol/L: 9.95433

Surface and Volume Properties

• Accessible surface: 308.213
• Positive charged surface: 226.858
• Negative charged surface: 81.3556
• Volume: 126.25
• Hydrophobic surface: 128.954
• Hydrophilic surface: 179.259

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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