MMsINC Database Search


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MMsINC code: MMs02663325

Type: Neutral
Formula: C₁₅H₁₅ClN₂O₂

SMILES:

Clc1ncccc1NC(=O)c1ccc(OC(C)C)cc1

InChI:

InChI=1/C15H15ClN2O2/c1-10(2)20-12-7-5-11(6-8-12)15(19)18-13-4-3-9-17-14(13)16/h3-10H,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4453 kcal/mol

Physical Properties
Molecular Weight: 290.75 g/mol	logS: -3.84708	SlogP: 3.7745	Reactive groups: 0

Topological Properties
Globularity: 0.0298137	Sterimol/B1: 2.01161	Sterimol/B2: 3.30275	Sterimol/B3: 4.79253
Sterimol/B4: 5.24551	Sterimol/L: 17.3656

Surface and Volume Properties
Accessible surface: 525.981	Positive charged surface: 292.887	Negative charged surface: 233.094	Volume: 271.125
Hydrophobic surface: 424.748	Hydrophilic surface: 101.233

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.