NCID-ZINC04722056

MMsINC code: MMs02397391

• Type: Ionized
• Formula: C₇H₇N₂O₂-
• SMILES: O=C([O-])CNc1ncccc1
• InChI: InChI=1/C7H8N2O2/c10-7(11)5-9-6-3-1-2-4-8-6/h1-4H,5H2,(H,8,9)(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=33.4153 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 151.145 g/mol
• logS: -0.49075
• SlogP: -0.7566
• Reactive groups: 0

Topological Properties

• Globularity: 0.0138324
• Sterimol/B1: 2.37807
• Sterimol/B2: 2.37861
• Sterimol/B3: 2.48131
• Sterimol/B4: 4.7573
• Sterimol/L: 11.902

Surface and Volume Properties

• Accessible surface: 333.491
• Positive charged surface: 193.969
• Negative charged surface: 139.522
• Volume: 140
• Hydrophobic surface: 196.739
• Hydrophilic surface: 136.752

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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