PUBCHEM-ZINC05674571

MMsINC code: MMs03343424

• Type: Neutral
• Formula: C₁₅H₁₇N₃O₄
• SMILES: OC(=O)c1c2c(ncnc2NC(C(CC)C)C(O)=O)ccc1
• InChI: InChI=1/C15H17N3O4/c1-3-8(2)12(15(21)22)18-13-11-9(14(19)20)5-4-6-10(11)16-7-17-13/h4-8,12H,3H2,1-2H3,(H,19,20)(H,21,22)(H,16,17,18)/t8-,12-/m1/s1

Potential Energy
Epot(MMFF94)=79.1838 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 303.318 g/mol
• logS: -3.45335
• SlogP: 2.2392
• Reactive groups: 0

Topological Properties

• Globularity: 0.0930859
• Sterimol/B1: 2.48736
• Sterimol/B2: 3.90499
• Sterimol/B3: 5.15348
• Sterimol/B4: 5.8123
• Sterimol/L: 14.689

Surface and Volume Properties

• Accessible surface: 496.212
• Positive charged surface: 310.641
• Negative charged surface: 181.304
• Volume: 273
• Hydrophobic surface: 264.443
• Hydrophilic surface: 231.769

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• 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