ASINEX-ZINC01420691

MMsINC code: MMs00254063

• Type: Ionized
• Formula: C₇H₆NO₂-
• SMILES: O=C([O-])c1ccncc1C
• InChI: InChI=1/C7H7NO2/c1-5-4-8-3-2-6(5)7(9)10/h2-4H,1H3,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=27.8525 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 136.13 g/mol
• logS: -0.51706
• SlogP: -0.24648
• Reactive groups: 0

Topological Properties

• Globularity: 0.0389541
• Sterimol/B1: 2.2905
• Sterimol/B2: 2.44692
• Sterimol/B3: 3.6543
• Sterimol/B4: 5.31056
• Sterimol/L: 8.76784

Surface and Volume Properties

• Accessible surface: 296.197
• Positive charged surface: 173.017
• Negative charged surface: 123.18
• Volume: 127
• Hydrophobic surface: 197.277
• Hydrophilic surface: 98.92

Pharmacophoric Properties

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