CHEMDIV-ZINC06823056

MMsINC code: MMs01044506

• Type: Ionized
• Formula: C₃H₃N₅O₂-2
• SMILES: O=C([O-])CNc1nnn[n-]1
• InChI: InChI=1/C3H5N5O2/c9-2(10)1-4-3-5-7-8-6-3/h1H2,(H3,4,5,6,7,8,9,10)/p-2

Potential Energy
Epot(MMFF94)=12.6354 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 141.09 g/mol
• logS: -0.01434
• SlogP: -3.0094
• Reactive groups: 0

Topological Properties

• Globularity: 0.0266033
• Sterimol/B1: 2.37825
• Sterimol/B2: 2.37876
• Sterimol/B3: 2.57163
• Sterimol/B4: 3.81365
• Sterimol/L: 10.7762

Surface and Volume Properties

• Accessible surface: 282.06
• Positive charged surface: 94.6335
• Negative charged surface: 187.427
• Volume: 105.625
• Hydrophobic surface: 42.0879
• Hydrophilic surface: 239.9721

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 0
• Acid groups: 6
• 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