MMsINC Database Search


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MMsINC code: MMs02652256

Type: Neutral
Formula: C₁₅H₁₅ClN₂O₂

SMILES:

Clc1ccc(OC(C(=O)Nc2ncccc2)(C)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.318 kcal/mol

Physical Properties
Molecular Weight: 290.75 g/mol	logS: -3.87352	SlogP: 3.5311	Reactive groups: 0

Topological Properties
Globularity: 0.111265	Sterimol/B1: 1.98498	Sterimol/B2: 3.4438	Sterimol/B3: 4.6537
Sterimol/B4: 7.78541	Sterimol/L: 13.8652

Surface and Volume Properties
Accessible surface: 514.355	Positive charged surface: 282.013	Negative charged surface: 232.343	Volume: 267.5
Hydrophobic surface: 441.162	Hydrophilic surface: 73.193

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.