MMsINC Database Search


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MMsINC code: MMs01116753

Type: Neutral
Formula: C₁₃H₁₅ClN₂O₃

SMILES:

Clc1cc(cc(OC)c1OCC=C)\C=N\NC(=O)C

InChI:

InChI=1/C13H15ClN2O3/c1-4-5-19-13-11(14)6-10(7-12(13)18-3)8-15-16-9(2)17/h4,6-8H,1,5H2,2-3H3,(H,16,17)/b15-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1787 kcal/mol

Physical Properties
Molecular Weight: 282.727 g/mol	logS: -3.10889	SlogP: 2.3834	Reactive groups: 0

Topological Properties
Globularity: 0.0205361	Sterimol/B1: 2.64239	Sterimol/B2: 3.25625	Sterimol/B3: 4.57763
Sterimol/B4: 5.89716	Sterimol/L: 17.834

Surface and Volume Properties
Accessible surface: 542.39	Positive charged surface: 329.985	Negative charged surface: 212.406	Volume: 264.625
Hydrophobic surface: 381.154	Hydrophilic surface: 161.236

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.