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MMsINC code: MMs02847039

Type: Neutral
Formula: C₁₁H₁₄Cl₂N₂O₂

SMILES:

ClCCN(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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0069 kcal/mol

Physical Properties
Molecular Weight: 277.151 g/mol	logS: -3.57712	SlogP: 3.1408	Reactive groups: 1

Topological Properties
Globularity: 0.120835	Sterimol/B1: 2.70739	Sterimol/B2: 3.25059	Sterimol/B3: 3.72814
Sterimol/B4: 7.39512	Sterimol/L: 14.311

Surface and Volume Properties
Accessible surface: 486.605	Positive charged surface: 205.27	Negative charged surface: 281.336	Volume: 240.75
Hydrophobic surface: 252.613	Hydrophilic surface: 233.992

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

MMs02847040
PUBCHEM-ZINC02007345