NCID-ZINC01699916

MMsINC code: MMs02329814

• Type: Neutral
• Formula: C₅H₆N₄O₂
• SMILES: OC(=O)c1cnc(nc1N)N
• InChI: InChI=1/C5H6N4O2/c6-3-2(4(10)11)1-8-5(7)9-3/h1H,(H,10,11)(H4,6,7,8,9)

Potential Energy
Epot(MMFF94)=-18.2621 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 154.129 g/mol
• logS: -0.6119
• SlogP: -0.6608
• Reactive groups: 0

Topological Properties

• Globularity: 0.000514923
• Sterimol/B1: 2.097
• Sterimol/B2: 2.11832
• Sterimol/B3: 2.43721
• Sterimol/B4: 5.75369
• Sterimol/L: 10.4203

Surface and Volume Properties

• Accessible surface: 307.275
• Positive charged surface: 224.157
• Negative charged surface: 83.1176
• Volume: 126.5
• Hydrophobic surface: 45.2019
• Hydrophilic surface: 262.0731

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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