MMsINC Database Search


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MMsINC code: MMs03197829

Type: Neutral
Formula: C₁₃H₉BrN₂O₄

SMILES:

Brc1cc([N+](=O)[O-])ccc1NC(=O)c1ccccc1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7188 kcal/mol

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

Topological Properties
Globularity: 0.0126407	Sterimol/B1: 2.28121	Sterimol/B2: 3.07578	Sterimol/B3: 3.85173
Sterimol/B4: 5.67925	Sterimol/L: 15.7032

Surface and Volume Properties
Accessible surface: 487.562	Positive charged surface: 187.477	Negative charged surface: 300.085	Volume: 250.875
Hydrophobic surface: 338.194	Hydrophilic surface: 149.368

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.