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MMsINC code: MMs02847040

Type: Ionized
Formula: C₁₁H₁₅Cl₂N₂O₂+

SMILES:

ClCC[NH+](Cc1ccc([N+](=O)[O-])cc1)CCCl

InChI:

InChI=1/C11H14Cl2N2O2/c12-5-7-14(8-6-13)9-10-1-3-11(4-2-10)15(16)17/h1-4H,5-9H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4501 kcal/mol

Physical Properties
Molecular Weight: 278.159 g/mol	logS: -3.55273	SlogP: 1.7237	Reactive groups: 1

Topological Properties
Globularity: 0.134265	Sterimol/B1: 3.52046	Sterimol/B2: 3.5681	Sterimol/B3: 3.84971
Sterimol/B4: 7.12858	Sterimol/L: 13.5003

Surface and Volume Properties
Accessible surface: 491.927	Positive charged surface: 210.952	Negative charged surface: 280.974	Volume: 248.875
Hydrophobic surface: 252.413	Hydrophilic surface: 239.514

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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Parent related molecule:

MMs02847039
PUBCHEM-ZINC02007345