MMsINC Database Search


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MMsINC code: MMs00106783

Type: Ionized
Formula: C₁₂H₁₅Cl₂N₂O+

SMILES:

Clc1cccc(Cl)c1C(=O)N1CC[NH+](CC1)C

InChI:

InChI=1/C12H14Cl2N2O/c1-15-5-7-16(8-6-15)12(17)11-9(13)3-2-4-10(11)14/h2-4H,5-8H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.824 kcal/mol

Physical Properties
Molecular Weight: 274.171 g/mol	logS: -2.91594	SlogP: 0.9639	Reactive groups: 0

Topological Properties
Globularity: 0.127304	Sterimol/B1: 2.68324	Sterimol/B2: 3.23702	Sterimol/B3: 4.43214
Sterimol/B4: 5.71467	Sterimol/L: 13.2715

Surface and Volume Properties
Accessible surface: 459.958	Positive charged surface: 278.804	Negative charged surface: 181.154	Volume: 245.25
Hydrophobic surface: 387.558	Hydrophilic surface: 72.4

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00106782
ASINEX-ZINC00279238