ASINEX-ZINC00256162

MMsINC code: MMs00100740

• Type: Neutral
• Formula: C₁₅H₁₆N₂O₃
• SMILES: OC(=O)C1C2CC(C=C2)C1C(=O)NCc1cccnc1
• InChI: InChI=1/C15H16N2O3/c18-14(17-8-9-2-1-5-16-7-9)12-10-3-4-11(6-10)13(12)15(19)20/h1-5,7,10-13H,6,8H2,(H,17,18)(H,19,20)/t10-,11+,12+,13+/m1/s1

Potential Energy
Epot(MMFF94)=47.7976 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 272.304 g/mol
• logS: -0.61335
• SlogP: 1.4871
• Reactive groups: 0

Topological Properties

• Globularity: 0.107103
• Sterimol/B1: 2.63432
• Sterimol/B2: 4.31588
• Sterimol/B3: 4.36866
• Sterimol/B4: 5.08166
• Sterimol/L: 14.2359

Surface and Volume Properties

• Accessible surface: 495.076
• Positive charged surface: 343.414
• Negative charged surface: 151.662
• Volume: 256.5
• Hydrophobic surface: 338.254
• Hydrophilic surface: 156.822

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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