PUBCHEM-ZINC05133225

MMsINC code: MMs03208139

• Type: Ionized
• Formula: C₅H₃N₄O₂-
• SMILES: O=C([O-])CC1=NC(=[N+]=[N-])N=C1
• InChI: InChI=1/C5H4N4O2/c6-9-5-7-2-3(8-5)1-4(10)11/h2H,1H2,(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=15.5204 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 151.105 g/mol
• logS: -1.09577
• SlogP: -1.7624
• Reactive groups: 0

Topological Properties

• Globularity: 0.0903442
• Sterimol/B1: 2.31814
• Sterimol/B2: 2.72919
• Sterimol/B3: 3.18338
• Sterimol/B4: 4.36835
• Sterimol/L: 11.1149

Surface and Volume Properties

• Accessible surface: 307.255
• Positive charged surface: 127.567
• Negative charged surface: 179.688
• Volume: 121
• Hydrophobic surface: 51.333
• Hydrophilic surface: 255.922

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• 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