NCID-ZINC01578009

MMsINC code: MMs02236154

• Type: Ionized
• Formula: C₆H₆N₃O₂-
• SMILES: O=C([O-])c1nc(cnc1N)C
• InChI: InChI=1/C6H7N3O2/c1-3-2-8-5(7)4(9-3)6(10)11/h2H,1H3,(H2,7,8)(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=49.0832 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 152.133 g/mol
• logS: 0.4031
• SlogP: -1.26928
• Reactive groups: 0

Topological Properties

• Globularity: 0.0180073
• Sterimol/B1: 2.37684
• Sterimol/B2: 2.37692
• Sterimol/B3: 4.01226
• Sterimol/B4: 4.29457
• Sterimol/L: 9.80093

Surface and Volume Properties

• Accessible surface: 318.697
• Positive charged surface: 194.483
• Negative charged surface: 124.214
• Volume: 133.5
• Hydrophobic surface: 141.908
• Hydrophilic surface: 176.789

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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