MMsINC Database Search


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MMsINC code: MMs00759258

Type: Neutral
Formula: C₁₃H₉BrN₂O₄

SMILES:

Brc1cc(C(=O)Nc2ccccc2[N+](=O)[O-])c(O)cc1

InChI:

InChI=1/C13H9BrN2O4/c14-8-5-6-12(17)9(7-8)13(18)15-10-3-1-2-4-11(10)16(19)20/h1-7,17H,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6722 kcal/mol

Physical Properties
Molecular Weight: 337.129 g/mol	logS: -4.87354	SlogP: 3.3152	Reactive groups: 0

Topological Properties
Globularity: 0.0357484	Sterimol/B1: 2.5841	Sterimol/B2: 2.62947	Sterimol/B3: 3.57941
Sterimol/B4: 6.84482	Sterimol/L: 14.1557

Surface and Volume Properties
Accessible surface: 483.487	Positive charged surface: 188.048	Negative charged surface: 295.439	Volume: 252.375
Hydrophobic surface: 349.085	Hydrophilic surface: 134.402

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.