CHEMBRIDGE-ZINC02910227

MMsINC code: MMs00740590

• Type: Neutral
• Formula: C₁₉H₁₉N₃O₄
• SMILES: OC(=O)c1ccc(cc1)\C=N\N/C(/O)=C\C(=O)NCCc1ccccc1
• InChI: InChI=1/C19H19N3O4/c23-17(20-11-10-14-4-2-1-3-5-14)12-18(24)22-21-13-15-6-8-16(9-7-15)19(25)26/h1-9,12-13,22,24H,10-11H2,(H,20,23)(H,25,26)/b18-12+,21-13+

Potential Energy
Epot(MMFF94)=54.1554 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 353.378 g/mol
• logS: -3.39025
• SlogP: 2.06657
• Reactive groups: 0

Topological Properties

• Globularity: 0.018254
• Sterimol/B1: 2.3524
• Sterimol/B2: 3.55874
• Sterimol/B3: 3.80239
• Sterimol/B4: 7.41615
• Sterimol/L: 21.8637

Surface and Volume Properties

• Accessible surface: 664.002
• Positive charged surface: 394.754
• Negative charged surface: 269.248
• Volume: 335.5
• Hydrophobic surface: 450.808
• Hydrophilic surface: 213.194

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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