PUBCHEM-ZINC02005583

MMsINC code: MMs02845911

• Type: Ionized
• Formula: C₆H₅N₂O₃-
• SMILES: O=C([O-])c1[n+]([O-])c(cnc1)C
• InChI: InChI=1/C6H6N2O3/c1-4-2-7-3-5(6(9)10)8(4)11/h2-3H,1H3,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=4.97764 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 153.117 g/mol
• logS: 0.10195
• SlogP: -1.61308
• Reactive groups: 0

Topological Properties

• Globularity: 0.0580409
• Sterimol/B1: 2.86648
• Sterimol/B2: 2.92818
• Sterimol/B3: 3.15914
• Sterimol/B4: 4.58585
• Sterimol/L: 9.76185

Surface and Volume Properties

• Accessible surface: 312.851
• Positive charged surface: 155.364
• Negative charged surface: 157.486
• Volume: 125.75
• Hydrophobic surface: 174.57
• Hydrophilic surface: 138.281

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 2
• 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