PUBCHEM-ZINC05784788

MMsINC code: MMs03384980

• Type: Ionized
• Formula: C₇H₄N₂O₃
• SMILES: Oc1ccc([N+]#N)cc1C(=O)[O-]
• InChI: InChI=1/C7H4N2O3/c8-9-4-1-2-6(10)5(3-4)7(11)12/h1-3H,(H-,10,11,12)

Potential Energy
Epot(MMFF94)=7.38458 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 164.12 g/mol
• logS: -1.2934
• SlogP: 0.24028
• Reactive groups: 0

Topological Properties

• Globularity: 7.93093e-09
• Sterimol/B1: 2.09704
• Sterimol/B2: 2.09728
• Sterimol/B3: 3.19857
• Sterimol/B4: 5.39792
• Sterimol/L: 10.692

Surface and Volume Properties

• Accessible surface: 316.241
• Positive charged surface: 116.117
• Negative charged surface: 200.124
• Volume: 134.625
• Hydrophobic surface: 134.229
• Hydrophilic surface: 182.012

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 2
• Basic groups: 1
• 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