IBS-ZINC01481960

MMsINC code: MMs01771075

• Type: Neutral
• Formula: C₆H₆N₂O₃
• SMILES: OC(=O)c1ncc([n+]([O-])c1)C
• InChI: InChI=1/C6H6N2O3/c1-4-2-7-5(6(9)10)3-8(4)11/h2-3H,1H3,(H,9,10)

Potential Energy
Epot(MMFF94)=26.5125 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 154.125 g/mol
• logS: 0.3624
• SlogP: -0.27838
• Reactive groups: 0

Topological Properties

• Globularity: 0.0156662
• Sterimol/B1: 2.0997
• Sterimol/B2: 2.51212
• Sterimol/B3: 3.51324
• Sterimol/B4: 4.26786
• Sterimol/L: 10.639

Surface and Volume Properties

• Accessible surface: 316.378
• Positive charged surface: 171.591
• Negative charged surface: 144.786
• Volume: 131.5
• Hydrophobic surface: 159.154
• Hydrophilic surface: 157.224

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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