MMsINC Database Search


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MMsINC code: MMs00279699

Type: Neutral
Formula: C₁₃H₁₄N₂O₃

SMILES:

o1nc(cc1-c1ccccc1)C(=O)NCCOC

InChI:

InChI=1/C13H14N2O3/c1-17-8-7-14-13(16)11-9-12(18-15-11)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.77 kcal/mol

Physical Properties
Molecular Weight: 246.266 g/mol	logS: -2.8681	SlogP: 1.7178	Reactive groups: 0

Topological Properties
Globularity: 0.0127697	Sterimol/B1: 2.34112	Sterimol/B2: 2.39029	Sterimol/B3: 3.38781
Sterimol/B4: 5.62135	Sterimol/L: 17.3782

Surface and Volume Properties
Accessible surface: 501.541	Positive charged surface: 328.036	Negative charged surface: 173.505	Volume: 237.25
Hydrophobic surface: 411.622	Hydrophilic surface: 89.919

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules: no related molecules available.