MMsINC Database Search


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MMsINC code: MMs00154052

Type: Neutral
Formula: C₁₂H₁₃Cl₅N₂O

SMILES:

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

InChI:

InChI=1/C12H13Cl5N2O/c1-6(2)10(20)19-11(12(15,16)17)18-8-5-3-4-7(13)9(8)14/h3-6,11,18H,1-2H3,(H,19,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2672 kcal/mol

Physical Properties
Molecular Weight: 378.514 g/mol	logS: -5.52188	SlogP: 5.2937	Reactive groups: 0

Topological Properties
Globularity: 0.144165	Sterimol/B1: 4.10813	Sterimol/B2: 4.32642	Sterimol/B3: 4.47388
Sterimol/B4: 5.81966	Sterimol/L: 13.9031

Surface and Volume Properties
Accessible surface: 541.351	Positive charged surface: 183.478	Negative charged surface: 357.873	Volume: 298.125
Hydrophobic surface: 332.916	Hydrophilic surface: 208.435

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.