PUBCHEM-ZINC06092727

MMsINC code: MMs03538886

• Type: Neutral
• Formula: C₇H₅N₂O₂+
• SMILES: OC(=O)c1ccc([N+]#N)cc1
• InChI: InChI=1/C7H4N2O2/c8-9-6-3-1-5(2-4-6)7(10)11/h1-4H/p+1

Potential Energy
Epot(MMFF94)=42.0956 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 149.129 g/mol
• logS: -1.3949
• SlogP: 1.86938
• Reactive groups: 0

Topological Properties

• Globularity: 1.6838e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09865
• Sterimol/B3: 2.46379
• Sterimol/B4: 4.99669
• Sterimol/L: 11.5969

Surface and Volume Properties

• Accessible surface: 319.481
• Positive charged surface: 140.903
• Negative charged surface: 178.578
• Volume: 130.25
• Hydrophobic surface: 155.628
• Hydrophilic surface: 163.853

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• 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