PUBCHEM-ZINC05674553

MMsINC code: MMs03343415

• 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)=73.7173 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: 0.104932
• Sterimol/B1: 3.31664
• Sterimol/B2: 3.68736
• Sterimol/B3: 4.52147
• Sterimol/B4: 6.12815
• Sterimol/L: 14.7123

Surface and Volume Properties

• Accessible surface: 502.478
• Positive charged surface: 311.66
• Negative charged surface: 186.795
• Volume: 276.375
• Hydrophobic surface: 260.384
• Hydrophilic surface: 242.094

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