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MMsINC code: MMs00514361

Type: Neutral
Formula: C₁₉H₁₆ClN₃O₂

SMILES:

Clc1ccc(Nc2ncccc2C(=O)Nc2ccc(OC)cc2)cc1

InChI:

InChI=1/C19H16ClN3O2/c1-25-16-10-8-15(9-11-16)23-19(24)17-3-2-12-21-18(17)22-14-6-4-13(20)5-7-14/h2-12H,1H3,(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.426 kcal/mol

Physical Properties
Molecular Weight: 353.809 g/mol	logS: -4.81298	SlogP: 4.7395	Reactive groups: 0

Topological Properties
Globularity: 0.0359267	Sterimol/B1: 2.48582	Sterimol/B2: 3.3637	Sterimol/B3: 4.10636
Sterimol/B4: 8.34391	Sterimol/L: 18.3059

Surface and Volume Properties
Accessible surface: 603.651	Positive charged surface: 354.112	Negative charged surface: 249.539	Volume: 321.375
Hydrophobic surface: 545.134	Hydrophilic surface: 58.517

Pharmacophoric Properties
Hydrogen bond donors: 2	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.