NCID-ZINC04714875

MMsINC code: MMs02395795

• Type: Neutral
• Formula: C₅H₄N₄O
• SMILES: Oc1n[nH]c2nccnc12
• InChI: InChI=1/C5H4N4O/c10-5-3-4(8-9-5)7-2-1-6-3/h1-2H,(H2,7,8,9,10)

Potential Energy
Epot(MMFF94)=54.3701 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 136.114 g/mol
• logS: -0.30649
• SlogP: 0.0585
• Reactive groups: 0

Topological Properties

• Globularity: 0.00936523
• Sterimol/B1: 2.19902
• Sterimol/B2: 2.22985
• Sterimol/B3: 2.26355
• Sterimol/B4: 5.01675
• Sterimol/L: 9.16454

Surface and Volume Properties

• Accessible surface: 284.715
• Positive charged surface: 204.512
• Negative charged surface: 80.2022
• Volume: 113.5
• Hydrophobic surface: 111.125
• Hydrophilic surface: 173.59

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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