MMsINC Database Search


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MMsINC code: MMs00345396

Type: Neutral
Formula: C₁₅H₁₃BrN₂O₃

SMILES:

Brc1ccc(cc1)CC(=O)Nc1ccc([N+](=O)[O-])cc1C

InChI:

InChI=1/C15H13BrN2O3/c1-10-8-13(18(20)21)6-7-14(10)17-15(19)9-11-2-4-12(16)5-3-11/h2-8H,9H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3021 kcal/mol

Physical Properties
Molecular Weight: 349.184 g/mol	logS: -5.45743	SlogP: 3.84689	Reactive groups: 0

Topological Properties
Globularity: 0.0615505	Sterimol/B1: 1.969	Sterimol/B2: 3.70395	Sterimol/B3: 3.76539
Sterimol/B4: 7.50354	Sterimol/L: 17.126

Surface and Volume Properties
Accessible surface: 540.701	Positive charged surface: 234.616	Negative charged surface: 306.085	Volume: 281.875
Hydrophobic surface: 433.432	Hydrophilic surface: 107.269

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.