FDA-ZINC08101199

MMsINC code: MMs01727753

• Type: Neutral
• Formula: C₆H₁₂N₄O₉
• SMILES: O([N+](=O)[O-])CCN(CCO[N+](=O)[O-])CCO[N+](=O)[O-]
• InChI: InChI=1/C6H12N4O9/c11-8(12)17-4-1-7(2-5-18-9(13)14)3-6-19-10(15)16/h1-6H2

Potential Energy
Epot(MMFF94)=52.965 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 284.181 g/mol
• logS: -2.1689
• SlogP: -1.0867
• Reactive groups: 1

Topological Properties

• Globularity: 0.569588
• Sterimol/B1: 2.71398
• Sterimol/B2: 3.89466
• Sterimol/B3: 6.01181
• Sterimol/B4: 6.85804
• Sterimol/L: 10.8193

Surface and Volume Properties

• Accessible surface: 470.514
• Positive charged surface: 201.534
• Negative charged surface: 268.98
• Volume: 210
• Hydrophobic surface: 181.081
• Hydrophilic surface: 289.433

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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: 1
• Oprea's lead like rule: 0