PUBCHEM-ZINC05720728

MMsINC code: MMs03358382

• Type: Neutral
• Formula: C₁₃H₁₃N₃O₅
• SMILES: OC(=O)c1cc2ncnc(NC(C(O)C)C(O)=O)c2cc1
• InChI: InChI=1/C13H13N3O5/c1-6(17)10(13(20)21)16-11-8-3-2-7(12(18)19)4-9(8)14-5-15-11/h2-6,10,17H,1H3,(H,18,19)(H,20,21)(H,14,15,16)/t6-,10+/m0/s1

Potential Energy
Epot(MMFF94)=66.5638 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 291.263 g/mol
• logS: -2.33205
• SlogP: 0.5739
• Reactive groups: 0

Topological Properties

• Globularity: 0.0492581
• Sterimol/B1: 2.43616
• Sterimol/B2: 3.60633
• Sterimol/B3: 4.70146
• Sterimol/B4: 4.78284
• Sterimol/L: 14.7198

Surface and Volume Properties

• Accessible surface: 488.476
• Positive charged surface: 300.143
• Negative charged surface: 183.476
• Volume: 249
• Hydrophobic surface: 196.66
• Hydrophilic surface: 291.816

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1