MMsINC Database Search


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MMsINC code: MMs00287190

Type: Neutral
Formula: C₁₂H₄Cl₅NO₂

SMILES:

Clc1c(OC(=O)c2cccnc2)c(Cl)c(Cl)c(Cl)c1Cl

InChI:

InChI=1/C12H4Cl5NO2/c13-6-7(14)9(16)11(10(17)8(6)15)20-12(19)5-2-1-3-18-4-5/h1-4H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9505 kcal/mol

Physical Properties
Molecular Weight: 371.434 g/mol	logS: -5.91225	SlogP: 5.5678	Reactive groups: 0

Topological Properties
Globularity: 0.0780595	Sterimol/B1: 2.7906	Sterimol/B2: 4.41008	Sterimol/B3: 4.74509
Sterimol/B4: 4.75439	Sterimol/L: 15.2958

Surface and Volume Properties
Accessible surface: 503.789	Positive charged surface: 161.56	Negative charged surface: 342.229	Volume: 266.5
Hydrophobic surface: 466.841	Hydrophilic surface: 36.948

Pharmacophoric Properties
Hydrogen bond donors: 0	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.