NCID-ZINC01750048

MMsINC code: MMs02361857

• Type: Neutral
• Formula: C₁₇H₁₉N₃O₄
• SMILES: O=C1NC(=NC(C(O)=O)=C1CCCCc1ccccc1)NC(=O)C
• InChI: InChI=1/C17H19N3O4/c1-11(21)18-17-19-14(16(23)24)13(15(22)20-17)10-6-5-9-12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-10H2,1H3,(H,23,24)(H2,18,19,20,21,22)

Potential Energy
Epot(MMFF94)=40.8008 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 329.356 g/mol
• logS: -4.2619
• SlogP: 1.35997
• Reactive groups: 0

Topological Properties

• Globularity: 0.0287435
• Sterimol/B1: 2.41339
• Sterimol/B2: 4.11777
• Sterimol/B3: 4.62988
• Sterimol/B4: 5.12518
• Sterimol/L: 19.4473

Surface and Volume Properties

• Accessible surface: 594.766
• Positive charged surface: 376.746
• Negative charged surface: 218.02
• Volume: 307.125
• Hydrophobic surface: 381.493
• Hydrophilic surface: 213.273

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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