MMsINC Database Search


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MMsINC code: MMs03176599

Type: Neutral
Formula: C₁₅H₁₂Cl₂NO+

SMILES:

Clc1c2cc(OC)ccc2[n+](c2c1ccc(Cl)c2)C

InChI:

InChI=1/C15H12Cl2NO/c1-18-13-6-4-10(19-2)8-12(13)15(17)11-5-3-9(16)7-14(11)18/h3-8H,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6773 kcal/mol

Physical Properties
Molecular Weight: 293.173 g/mol	logS: -5.20868	SlogP: 4.4921	Reactive groups: 0

Topological Properties
Globularity: 0.0095975	Sterimol/B1: 1.969	Sterimol/B2: 2.38405	Sterimol/B3: 2.51301
Sterimol/B4: 8.06413	Sterimol/L: 15.605

Surface and Volume Properties
Accessible surface: 472.802	Positive charged surface: 246.49	Negative charged surface: 215.692	Volume: 258.125
Hydrophobic surface: 428.939	Hydrophilic surface: 43.863

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

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Ions/Tautomers related molecules: no related molecules available.