NCID-ZINC01578009

MMsINC code: MMs02236153

• Type: Neutral
• Formula: C₆H₇N₃O₂
• SMILES: OC(=O)c1nc(cnc1N)C
• InChI: InChI=1/C6H7N3O2/c1-3-2-8-5(7)4(9-3)6(10)11/h2H,1H3,(H2,7,8)(H,10,11)

Potential Energy
Epot(MMFF94)=57.0289 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 153.141 g/mol
• logS: 0.66355
• SlogP: 0.06542
• Reactive groups: 0

Topological Properties

• Globularity: 0.0175336
• Sterimol/B1: 2.0981
• Sterimol/B2: 2.51143
• Sterimol/B3: 3.65701
• Sterimol/B4: 4.6149
• Sterimol/L: 9.885

Surface and Volume Properties

• Accessible surface: 323.588
• Positive charged surface: 223.064
• Negative charged surface: 100.524
• Volume: 132.25
• Hydrophobic surface: 133.969
• Hydrophilic surface: 189.619

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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