MMsINC Database Search


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MMsINC code: MMs00602065

Type: Neutral
Formula: C₁₆H₁₀Cl₂N₂O

SMILES:

Clc1cc(ccc1Cl)C(=O)Nc1cc2c(nc1)cccc2

InChI:

InChI=1/C16H10Cl2N2O/c17-13-6-5-11(8-14(13)18)16(21)20-12-7-10-3-1-2-4-15(10)19-9-12/h1-9H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.311 kcal/mol

Physical Properties
Molecular Weight: 317.175 g/mol	logS: -5.41199	SlogP: 4.7939	Reactive groups: 0

Topological Properties
Globularity: 0.0144284	Sterimol/B1: 2.46352	Sterimol/B2: 2.73707	Sterimol/B3: 2.99393
Sterimol/B4: 5.77829	Sterimol/L: 17.5127

Surface and Volume Properties
Accessible surface: 522.239	Positive charged surface: 229.59	Negative charged surface: 287.242	Volume: 274.5
Hydrophobic surface: 463.38	Hydrophilic surface: 58.859

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.