PUBCHEM-ZINC06092727

MMsINC code: MMs03538887

• Type: Ionized
• Formula: C₇H₄N₂O₂
• SMILES: O=C([O-])c1ccc([N+]#N)cc1
• InChI: InChI=1/C7H4N2O2/c8-9-6-3-1-5(2-4-6)7(10)11/h1-4H

Potential Energy
Epot(MMFF94)=29.9678 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 148.121 g/mol
• logS: -1.65535
• SlogP: 0.53468
• Reactive groups: 0

Topological Properties

• Globularity: 8.65005e-09
• Sterimol/B1: 2.09701
• Sterimol/B2: 2.09773
• Sterimol/B3: 2.44672
• Sterimol/B4: 4.86882
• Sterimol/L: 11.1032

Surface and Volume Properties

• Accessible surface: 314.276
• Positive charged surface: 109.274
• Negative charged surface: 205.003
• Volume: 130.25
• Hydrophobic surface: 155.466
• Hydrophilic surface: 158.81

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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