NCID-ZINC01870404

MMsINC code: MMs02376122

• Type: Ionized
• Formula: C₆H₆N₃O₂-
• SMILES: O=C([O-])c1ncc(nc1N)C
• InChI: InChI=1/C6H7N3O2/c1-3-2-8-4(6(10)11)5(7)9-3/h2H,1H3,(H2,7,9)(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=49.1473 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: 0.0177788
• Sterimol/B1: 2.37653
• Sterimol/B2: 2.37705
• Sterimol/B3: 3.63193
• Sterimol/B4: 4.34701
• Sterimol/L: 10.1604

Surface and Volume Properties

• Accessible surface: 317.853
• Positive charged surface: 194.868
• Negative charged surface: 122.985
• Volume: 131
• Hydrophobic surface: 141.838
• Hydrophilic surface: 176.015

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