PUBCHEM-ZINC00333049

MMsINC code: MMs02657053

• Type: Neutral
• Formula: C₆H₇N₃O₂
• SMILES: OC(=O)c1nc(NC)cnc1
• InChI: InChI=1/C6H7N3O2/c1-7-5-3-8-2-4(9-5)6(10)11/h2-3H,1H3,(H,7,9)(H,10,11)

Potential Energy
Epot(MMFF94)=49.4828 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 153.141 g/mol
• logS: 0.90136
• SlogP: 0.2165
• Reactive groups: 0

Topological Properties

• Globularity: 0.013497
• Sterimol/B1: 2.37496
• Sterimol/B2: 2.37514
• Sterimol/B3: 3.0626
• Sterimol/B4: 4.3521
• Sterimol/L: 11.0185

Surface and Volume Properties

• Accessible surface: 321.856
• Positive charged surface: 245.486
• Negative charged surface: 76.3701
• Volume: 137.75
• Hydrophobic surface: 152.43
• Hydrophilic surface: 169.426

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