PUBCHEM-ZINC02548248

MMsINC code: MMs02899121

• Type: Neutral
• Formula: C₁₅H₁₇N₃O₄
• SMILES: OC(=O)c1c2c(ncnc2NC(CCCC)C(O)=O)ccc1
• InChI: InChI=1/C15H17N3O4/c1-2-3-6-11(15(21)22)18-13-12-9(14(19)20)5-4-7-10(12)16-8-17-13/h4-5,7-8,11H,2-3,6H2,1H3,(H,19,20)(H,21,22)(H,16,17,18)/t11-/m0/s1

Potential Energy
Epot(MMFF94)=63.7301 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 303.318 g/mol
• logS: -3.7668
• SlogP: 2.3833
• Reactive groups: 0

Topological Properties

• Globularity: 0.176855
• Sterimol/B1: 2.16957
• Sterimol/B2: 2.59862
• Sterimol/B3: 5.57817
• Sterimol/B4: 8.06385
• Sterimol/L: 13.4504

Surface and Volume Properties

• Accessible surface: 522.713
• Positive charged surface: 337.727
• Negative charged surface: 179.559
• Volume: 276.25
• Hydrophobic surface: 293.659
• Hydrophilic surface: 229.054

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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