NCID-ZINC01720961

MMsINC code: MMs02345861

• Type: Neutral
• Formula: C₆H₁₂N₂O₄
• SMILES: O(C(=O)CNC(=O)CN)CCO
• InChI: InChI=1/C6H12N2O4/c7-3-5(10)8-4-6(11)12-2-1-9/h9H,1-4,7H2,(H,8,10)

Potential Energy
Epot(MMFF94)=43.2843 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 176.172 g/mol
• logS: 0.3399
• SlogP: -2.4032
• Reactive groups: 1

Topological Properties

• Globularity: 0.026014
• Sterimol/B1: 2.53906
• Sterimol/B2: 2.80354
• Sterimol/B3: 3.22466
• Sterimol/B4: 3.28572
• Sterimol/L: 14.2079

Surface and Volume Properties

• Accessible surface: 395.43
• Positive charged surface: 306.573
• Negative charged surface: 88.8573
• Volume: 160.5
• Hydrophobic surface: 177.581
• Hydrophilic surface: 217.849

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