PUBCHEM-ZINC02548412

MMsINC code: MMs02899222

• Type: Neutral
• Formula: C₁₅H₁₇N₃O₇
• SMILES: O1C(CO)C(O)C(O)C(Nc2ncnc3c2ccc(c3)C(O)=O)C1O
• InChI: InChI=1/C15H17N3O7/c19-4-9-11(20)12(21)10(15(24)25-9)18-13-7-2-1-6(14(22)23)3-8(7)16-5-17-13/h1-3,5,9-12,15,19-21,24H,4H2,(H,22,23)(H,16,17,18)/t9-,10-,11-,12-,15-/m0/s1

Potential Energy
Epot(MMFF94)=96.3816 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 351.315 g/mol
• logS: -1.57359
• SlogP: -1.4602
• Reactive groups: 0

Topological Properties

• Globularity: 0.0560509
• Sterimol/B1: 2.83485
• Sterimol/B2: 2.84474
• Sterimol/B3: 4.0051
• Sterimol/B4: 6.34769
• Sterimol/L: 17.4162

Surface and Volume Properties

• Accessible surface: 554.776
• Positive charged surface: 377.491
• Negative charged surface: 171.75
• Volume: 293
• Hydrophobic surface: 220.836
• Hydrophilic surface: 333.94

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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