PUBCHEM-ZINC05112920

MMsINC code: MMs03201340

• Type: Neutral
• Formula: C₆H₁₂N₂O₄
• SMILES: OC(=O)CCCN(N=O)CCO
• InChI: InChI=1/C6H12N2O4/c9-5-4-8(7-12)3-1-2-6(10)11/h9H,1-5H2,(H,10,11)

Potential Energy
Epot(MMFF94)=22.8748 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 176.172 g/mol
• logS: 0.33218
• SlogP: -0.1731
• Reactive groups: 0

Topological Properties

• Globularity: 0.0928855
• Sterimol/B1: 2.95799
• Sterimol/B2: 3.32013
• Sterimol/B3: 3.39938
• Sterimol/B4: 3.76427
• Sterimol/L: 12.9711

Surface and Volume Properties

• Accessible surface: 375.102
• Positive charged surface: 251.525
• Negative charged surface: 123.577
• Volume: 159.875
• Hydrophobic surface: 233.544
• Hydrophilic surface: 141.558

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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