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MMsINC code: MMs03787023

Type: Ionized
Formula: C₁₄H₁₈Cl₂N₃O₄+

SMILES:

ClC(Cl)C(=O)N1CC[NH+](CC1)CC(O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H17Cl2N3O4/c15-13(16)14(21)18-7-5-17(6-8-18)9-12(20)10-1-3-11(4-2-10)19(22)23/h1-4,12-13,20H,5-9H2/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.174 kcal/mol

Physical Properties
Molecular Weight: 363.221 g/mol	logS: -3.44634	SlogP: 0.6744	Reactive groups: 0

Topological Properties
Globularity: 0.0467727	Sterimol/B1: 2.49492	Sterimol/B2: 3.30558	Sterimol/B3: 3.95824
Sterimol/B4: 5.05415	Sterimol/L: 19.0456

Surface and Volume Properties
Accessible surface: 576.943	Positive charged surface: 282.207	Negative charged surface: 294.736	Volume: 308.625
Hydrophobic surface: 287.214	Hydrophilic surface: 289.729

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs03787022
PUBCHEM-ZINC06536067