MMsINC Database Search


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MMsINC code: MMs00602134

Type: Neutral
Formula: C₁₃H₉BrN₂O₃

SMILES:

Brc1cc(NC(=O)c2ccccc2[N+](=O)[O-])ccc1

InChI:

InChI=1/C13H9BrN2O3/c14-9-4-3-5-10(8-9)15-13(17)11-6-1-2-7-12(11)16(18)19/h1-8H,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5391 kcal/mol

Physical Properties
Molecular Weight: 321.13 g/mol	logS: -5.23549	SlogP: 3.6096	Reactive groups: 0

Topological Properties
Globularity: 0.0971575	Sterimol/B1: 2.49224	Sterimol/B2: 3.59584	Sterimol/B3: 4.8298
Sterimol/B4: 6.70476	Sterimol/L: 14.577

Surface and Volume Properties
Accessible surface: 478.356	Positive charged surface: 180.219	Negative charged surface: 298.137	Volume: 246.25
Hydrophobic surface: 379.865	Hydrophilic surface: 98.491

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.