PUBCHEM-ZINC06257603

MMsINC code: MMs03643230

• Type: Neutral
• Formula: C₁₅H₁₈N₄O₅
• SMILES: O1C(CO)C(O)C(O)C1N1C=C(c2ccc(N)cc2)C(=NC1=O)N
• InChI: InChI=1/C15H18N4O5/c16-8-3-1-7(2-4-8)9-5-19(15(23)18-13(9)17)14-12(22)11(21)10(6-20)24-14/h1-5,10-12,14,20-22H,6,16H2,(H2,17,18,23)/t10-,11+,12+,14+/m0/s1

Potential Energy
Epot(MMFF94)=103.369 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 334.332 g/mol
• logS: -1.57078
• SlogP: -1.1585
• Reactive groups: 0

Topological Properties

• Globularity: 0.0948468
• Sterimol/B1: 2.55608
• Sterimol/B2: 4.78883
• Sterimol/B3: 5.21837
• Sterimol/B4: 5.97798
• Sterimol/L: 14.5185

Surface and Volume Properties

• Accessible surface: 548.084
• Positive charged surface: 370.335
• Negative charged surface: 177.749
• Volume: 290.5
• Hydrophobic surface: 226.668
• Hydrophilic surface: 321.416

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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