MMsINC Database Search


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MMsINC code: MMs03586806

Type: Ionized
Formula: C₇H₅BrCl₃N₂O₄-

SMILES:

BrC1=NOC(C1)C(NC(=O)C(Cl)(Cl)Cl)C(=O)[O-]

InChI:

InChI=1/C7H6BrCl3N2O4/c8-3-1-2(17-13-3)4(5(14)15)12-6(16)7(9,10)11/h2,4H,1H2,(H,12,16)(H,14,15)/p-1/t2-,4+/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8064 kcal/mol

Physical Properties
Molecular Weight: 367.39 g/mol	logS: -4.16631	SlogP: 0.5085	Reactive groups: 0

Topological Properties
Globularity: 0.207818	Sterimol/B1: 2.83493	Sterimol/B2: 4.17543	Sterimol/B3: 4.32826
Sterimol/B4: 6.03525	Sterimol/L: 11.8542

Surface and Volume Properties
Accessible surface: 455.935	Positive charged surface: 74.9667	Negative charged surface: 380.968	Volume: 232.625
Hydrophobic surface: 146.7	Hydrophilic surface: 309.235

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

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:

MMs03586805
PUBCHEM-ZINC06185714