NCID-ZINC01721243

MMsINC code: MMs02346091

• Type: Ionized
• Formula: C₇H₅N₂O₂-
• SMILES: O=C([O-])\C=C\c1ncncc1
• InChI: InChI=1/C7H6N2O2/c10-7(11)2-1-6-3-4-8-5-9-6/h1-5H,(H,10,11)/p-1/b2-1+

Potential Energy
Epot(MMFF94)=5.78529 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 149.129 g/mol
• logS: -1.17633
• SlogP: -0.7603
• Reactive groups: 0

Topological Properties

• Globularity: 9.77634e-09
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09752
• Sterimol/B3: 2.53428
• Sterimol/B4: 5.11751
• Sterimol/L: 11.0834

Surface and Volume Properties

• Accessible surface: 322.361
• Positive charged surface: 177.6
• Negative charged surface: 144.761
• Volume: 135.25
• Hydrophobic surface: 145.468
• Hydrophilic surface: 176.893

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