MMsINC Database Search


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MMsINC code: MMs02233363

Type: Neutral
Formula: C₁₃H₉BrN₂O₄

SMILES:

Brc1ccccc1NC(=O)c1cccc([N+](=O)[O-])c1O

InChI:

InChI=1/C13H9BrN2O4/c14-9-5-1-2-6-10(9)15-13(18)8-4-3-7-11(12(8)17)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)=99.3862 kcal/mol

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

Topological Properties
Globularity: 0.0156224	Sterimol/B1: 2.097	Sterimol/B2: 2.88157	Sterimol/B3: 3.56886
Sterimol/B4: 6.48022	Sterimol/L: 15.3049

Surface and Volume Properties
Accessible surface: 483.244	Positive charged surface: 190.923	Negative charged surface: 292.321	Volume: 253.5
Hydrophobic surface: 349.942	Hydrophilic surface: 133.302

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.