MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00585851

Type: Neutral
Formula: C₁₃H₉BrN₂O₃

SMILES:

Brc1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1

InChI:

InChI=1/C13H9BrN2O3/c14-9-5-7-10(8-6-9)15-13(17)11-3-1-2-4-12(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)=83.0329 kcal/mol

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

Topological Properties
Globularity: 0.0855754	Sterimol/B1: 2.45915	Sterimol/B2: 3.23902	Sterimol/B3: 3.96828
Sterimol/B4: 6.6042	Sterimol/L: 15.7014

Surface and Volume Properties
Accessible surface: 480.487	Positive charged surface: 185	Negative charged surface: 295.486	Volume: 245.125
Hydrophobic surface: 382.055	Hydrophilic surface: 98.432

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.