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MMsINC code: MMs01697096

Type: Neutral
Formula: C₁₄H₁₂Cl₄N+

SMILES:

Clc1cc(ccc1Cl)C[NH2+]Cc1cc(Cl)c(Cl)cc1

InChI:

InChI=1/C14H11Cl4N/c15-11-3-1-9(5-13(11)17)7-19-8-10-2-4-12(16)14(18)6-10/h1-6,19H,7-8H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2228 kcal/mol

Physical Properties
Molecular Weight: 336.069 g/mol	logS: -5.80605	SlogP: 5.0966	Reactive groups: 0

Topological Properties
Globularity: 0.112543	Sterimol/B1: 3.3938	Sterimol/B2: 3.48064	Sterimol/B3: 4.25988
Sterimol/B4: 5.95217	Sterimol/L: 16.3569

Surface and Volume Properties
Accessible surface: 544.954	Positive charged surface: 204.915	Negative charged surface: 340.039	Volume: 284.625
Hydrophobic surface: 515.328	Hydrophilic surface: 29.626

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01697097
ENAMINE-ZINC06787195