MMsINC Database Search


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MMsINC code: MMs02344092

Type: Neutral
Formula: C₁₁H₁₁ClN+

SMILES:

ClCC[n+]1cc2c(cccc2)cc1

InChI:

InChI=1/C11H11ClN/c12-6-8-13-7-5-10-3-1-2-4-11(10)9-13/h1-5,7,9H,6,8H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4308 kcal/mol

Physical Properties
Molecular Weight: 192.669 g/mol	logS: -2.63952	SlogP: 2.6325	Reactive groups: 1

Topological Properties
Globularity: 0.0481121	Sterimol/B1: 2.64468	Sterimol/B2: 2.84858	Sterimol/B3: 4.18673
Sterimol/B4: 4.2285	Sterimol/L: 13.3018

Surface and Volume Properties
Accessible surface: 398.925	Positive charged surface: 221.984	Negative charged surface: 165.87	Volume: 190.25
Hydrophobic surface: 293.961	Hydrophilic surface: 104.964

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.