NANOSIN-ZINC01742027

MMsINC code: MMs02199131

• Type: Ionized
• Formula: C₆H₈N₂O₆-2
• SMILES: O=C([O-])CCN([N+](=O)[O-])CCC(=O)[O-]
• InChI: InChI=1/C6H10N2O6/c9-5(10)1-3-7(8(13)14)4-2-6(11)12/h1-4H2,(H,9,10)(H,11,12)/p-2

Potential Energy
Epot(MMFF94)=-3.07156 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 204.138 g/mol
• logS: -0.40054
• SlogP: -3.2399
• Reactive groups: 1

Topological Properties

• Globularity: 0.117227
• Sterimol/B1: 2.6195
• Sterimol/B2: 3.42252
• Sterimol/B3: 3.44635
• Sterimol/B4: 4.88746
• Sterimol/L: 12.6441

Surface and Volume Properties

• Accessible surface: 373.104
• Positive charged surface: 157.3
• Negative charged surface: 215.804
• Volume: 160.125
• Hydrophobic surface: 108.08
• Hydrophilic surface: 265.024

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 4
• 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