IFLAB-ZINC04228119

MMsINC code: MMs02028257

• Type: Ionized
• Formula: C₇H₇N₂O₂-
• SMILES: O=C([O-])c1cccnc1NC
• InChI: InChI=1/C7H8N2O2/c1-8-6-5(7(10)11)3-2-4-9-6/h2-4H,1H3,(H,8,9)(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=10.7918 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 151.145 g/mol
• logS: -0.46431
• SlogP: -0.5132
• Reactive groups: 0

Topological Properties

• Globularity: 0.0205312
• Sterimol/B1: 2.37592
• Sterimol/B2: 2.37707
• Sterimol/B3: 3.84687
• Sterimol/B4: 5.48617
• Sterimol/L: 9.97156

Surface and Volume Properties

• Accessible surface: 323.69
• Positive charged surface: 212.443
• Negative charged surface: 111.248
• Volume: 139.375
• Hydrophobic surface: 214.34
• Hydrophilic surface: 109.35

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