PUBCHEM-ZINC05133225

MMsINC code: MMs03208138

• Type: Neutral
• Formula: C₅H₄N₄O₂
• SMILES: OC(=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)

Potential Energy
Epot(MMFF94)=39.9282 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 152.113 g/mol
• logS: -0.83532
• SlogP: -0.4277
• Reactive groups: 0

Topological Properties

• Globularity: 0.0210628
• Sterimol/B1: 2.37505
• Sterimol/B2: 2.37506
• Sterimol/B3: 2.55536
• Sterimol/B4: 5.6008
• Sterimol/L: 10.8751

Surface and Volume Properties

• Accessible surface: 316.692
• Positive charged surface: 172.116
• Negative charged surface: 144.576
• Volume: 123.875
• Hydrophobic surface: 66.9876
• Hydrophilic surface: 249.7044

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• 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