NCID-ZINC05812760

MMsINC code: MMs02501762

• Type: Neutral
• Formula: C₁₅H₁₄N₂O₂
• SMILES: O=C1NC(=O)C2C1CC(c1c2[nH]c2c1cccc2)C
• InChI: InChI=1/C15H14N2O2/c1-7-6-9-12(15(19)17-14(9)18)13-11(7)8-4-2-3-5-10(8)16-13/h2-5,7,9,12,16H,6H2,1H3,(H,17,18,19)/t7-,9-,12-/m0/s1

Potential Energy
Epot(MMFF94)=35.2198 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 254.289 g/mol
• logS: -3.10335
• SlogP: 2.0313
• Reactive groups: 0

Topological Properties

• Globularity: 0.119201
• Sterimol/B1: 2.38294
• Sterimol/B2: 2.9327
• Sterimol/B3: 4.00499
• Sterimol/B4: 7.8967
• Sterimol/L: 11.8162

Surface and Volume Properties

• Accessible surface: 437.091
• Positive charged surface: 259.705
• Negative charged surface: 172.485
• Volume: 236
• Hydrophobic surface: 281.885
• Hydrophilic surface: 155.206

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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