MMsINC Database Search


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MMsINC code: MMs00261316

Type: Neutral
Formula: C₁₂H₁₃Cl₅N₂O

SMILES:

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

InChI:

InChI=1/C12H13Cl5N2O/c1-2-4-9(20)19-11(12(15,16)17)18-8-6-3-5-7(13)10(8)14/h3,5-6,11,18H,2,4H2,1H3,(H,19,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2164 kcal/mol

Physical Properties
Molecular Weight: 378.514 g/mol	logS: -5.83533	SlogP: 5.4378	Reactive groups: 0

Topological Properties
Globularity: 0.119652	Sterimol/B1: 3.38114	Sterimol/B2: 3.9478	Sterimol/B3: 4.2389
Sterimol/B4: 7.43189	Sterimol/L: 14.4909

Surface and Volume Properties
Accessible surface: 556.409	Positive charged surface: 199.397	Negative charged surface: 357.012	Volume: 297.625
Hydrophobic surface: 351.54	Hydrophilic surface: 204.869

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.