PUBCHEM-ZINC02742555

MMsINC code: MMs02914769

• Type: Neutral
• Formula: C₁₄H₁₄N₂O₃
• SMILES: OC(=O)C1C2CC(C=C2)C1C(=O)Nc1ncccc1
• InChI: InChI=1/C14H14N2O3/c17-13(16-10-3-1-2-6-15-10)11-8-4-5-9(7-8)12(11)14(18)19/h1-6,8-9,11-12H,7H2,(H,18,19)(H,15,16,17)/t8-,9+,11-,12-/m1/s1

Potential Energy
Epot(MMFF94)=59.6835 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 258.277 g/mol
• logS: -0.98057
• SlogP: 1.543
• Reactive groups: 0

Topological Properties

• Globularity: 0.0874657
• Sterimol/B1: 3.58347
• Sterimol/B2: 3.67118
• Sterimol/B3: 4.01417
• Sterimol/B4: 5.52353
• Sterimol/L: 13.2703

Surface and Volume Properties

• Accessible surface: 458.667
• Positive charged surface: 306.804
• Negative charged surface: 151.863
• Volume: 238.125
• Hydrophobic surface: 314.412
• Hydrophilic surface: 144.255

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