MMsINC Database Search


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MMsINC code: MMs00116343

Type: Neutral
Formula: C₁₉H₁₅ClN₂O₂

SMILES:

Clc1ccccc1COc1ccc(NC(=O)c2cccnc2)cc1

InChI:

InChI=1/C19H15ClN2O2/c20-18-6-2-1-4-15(18)13-24-17-9-7-16(8-10-17)22-19(23)14-5-3-11-21-12-14/h1-12H,13H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.863 kcal/mol

Physical Properties
Molecular Weight: 338.794 g/mol	logS: -4.6493	SlogP: 4.8327	Reactive groups: 0

Topological Properties
Globularity: 0.00792521	Sterimol/B1: 2.35915	Sterimol/B2: 2.90277	Sterimol/B3: 3.39896
Sterimol/B4: 6.09404	Sterimol/L: 20.3915

Surface and Volume Properties
Accessible surface: 592.461	Positive charged surface: 322.69	Negative charged surface: 269.771	Volume: 312
Hydrophobic surface: 533.656	Hydrophilic surface: 58.805

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.