MMsINC Database Search


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MMsINC code: MMs00276011

Type: Neutral
Formula: C₁₃H₁₅Cl₅N₂O

SMILES:

Clc1c(NC(NC(=O)CC(C)C)C(Cl)(Cl)Cl)cccc1Cl

InChI:

InChI=1/C13H15Cl5N2O/c1-7(2)6-10(21)20-12(13(16,17)18)19-9-5-3-4-8(14)11(9)15/h3-5,7,12,19H,6H2,1-2H3,(H,20,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1443 kcal/mol

Physical Properties
Molecular Weight: 392.541 g/mol	logS: -6.35055	SlogP: 5.6838	Reactive groups: 0

Topological Properties
Globularity: 0.136884	Sterimol/B1: 2.53634	Sterimol/B2: 4.2354	Sterimol/B3: 5.4587
Sterimol/B4: 6.76279	Sterimol/L: 14.4718

Surface and Volume Properties
Accessible surface: 575.423	Positive charged surface: 212.961	Negative charged surface: 362.462	Volume: 313.875
Hydrophobic surface: 360.578	Hydrophilic surface: 214.845

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.