MMsINC Database Search


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MMsINC code: MMs00919946

Type: Neutral
Formula: C₁₄H₁₄N₂O₃

SMILES:

o1nc(cc1-c1ccccc1OC)C(=O)NCC=C

InChI:

InChI=1/C14H14N2O3/c1-3-8-15-14(17)11-9-13(19-16-11)10-6-4-5-7-12(10)18-2/h3-7,9H,1,8H2,2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.693 kcal/mol

Physical Properties
Molecular Weight: 258.277 g/mol	logS: -3.27207	SlogP: 2.266	Reactive groups: 0

Topological Properties
Globularity: 0.0241947	Sterimol/B1: 2.4308	Sterimol/B2: 2.68874	Sterimol/B3: 3.33063
Sterimol/B4: 7.36874	Sterimol/L: 16.7901

Surface and Volume Properties
Accessible surface: 517.027	Positive charged surface: 320.392	Negative charged surface: 196.635	Volume: 248.25
Hydrophobic surface: 370.455	Hydrophilic surface: 146.572

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.