MMsINC Database Search


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MMsINC code: MMs00090811

Type: Neutral
Formula: C₁₆H₁₀Cl₂N₂O

SMILES:

Clc1ccc(Cl)cc1C(=O)Nc1cc2c(nccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7014 kcal/mol

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

Topological Properties
Globularity: 0.0176665	Sterimol/B1: 2.79076	Sterimol/B2: 3.37832	Sterimol/B3: 3.56368
Sterimol/B4: 5.84953	Sterimol/L: 16.2416

Surface and Volume Properties
Accessible surface: 519.524	Positive charged surface: 231.195	Negative charged surface: 283.139	Volume: 270.25
Hydrophobic surface: 469.891	Hydrophilic surface: 49.633

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.