MMsINC Database Search


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MMsINC code: MMs01819455

Type: Neutral
Formula: C₂₀H₁₂Cl₃N₃

SMILES:

Clc1cc(Cl)ccc1-c1nc(Nc2ccccc2Cl)c2c(n1)cccc2

InChI:

InChI=1/C20H12Cl3N3/c21-12-9-10-13(16(23)11-12)19-24-17-7-3-1-5-14(17)20(26-19)25-18-8-4-2-6-15(18)22/h1-11H,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.172 kcal/mol

Physical Properties
Molecular Weight: 400.696 g/mol	logS: -8.95453	SlogP: 7.0006	Reactive groups: 0

Topological Properties
Globularity: 0.0260527	Sterimol/B1: 2.63301	Sterimol/B2: 3.45589	Sterimol/B3: 3.61474
Sterimol/B4: 9.73424	Sterimol/L: 15.3061

Surface and Volume Properties
Accessible surface: 587.76	Positive charged surface: 234.282	Negative charged surface: 343.725	Volume: 338.75
Hydrophobic surface: 553.542	Hydrophilic surface: 34.218

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.