MMsINC Database Search


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MMsINC code: MMs00506521

Type: Ionized
Formula: C₁₅H₁₀BrN₂O₅-

SMILES:

Brc1cc(C(=O)[O-])c(NC(=O)c2cccc([N+](=O)[O-])c2C)cc1

InChI:

InChI=1/C15H11BrN2O5/c1-8-10(3-2-4-13(8)18(22)23)14(19)17-12-6-5-9(16)7-11(12)15(20)21/h2-7H,1H3,(H,17,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5417 kcal/mol

Physical Properties
Molecular Weight: 378.158 g/mol	logS: -5.62581	SlogP: 2.28152	Reactive groups: 0

Topological Properties
Globularity: 0.0823317	Sterimol/B1: 2.31414	Sterimol/B2: 2.79487	Sterimol/B3: 4.14207
Sterimol/B4: 6.68454	Sterimol/L: 16.3439

Surface and Volume Properties
Accessible surface: 536.797	Positive charged surface: 184.495	Negative charged surface: 352.302	Volume: 285.625
Hydrophobic surface: 363.404	Hydrophilic surface: 173.393

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs00506520
CHEMBLOCK-ZINC00705652