MMsINC Database Search


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

MMsINC code: MMs02828311

Type: Neutral
Formula: C₉H₆BrNO

SMILES:

Brc1ccc2c(nccc2)c1O

InChI:

InChI=1/C9H6BrNO/c10-7-4-3-6-2-1-5-11-8(6)9(7)12/h1-5,12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5606 kcal/mol

Physical Properties
Molecular Weight: 224.057 g/mol	logS: -2.70186	SlogP: 2.7029	Reactive groups: 0

Topological Properties
Globularity: 0.00676104	Sterimol/B1: 2.13321	Sterimol/B2: 2.32472	Sterimol/B3: 4.10842
Sterimol/B4: 4.23268	Sterimol/L: 11.4847

Surface and Volume Properties
Accessible surface: 357.927	Positive charged surface: 169.324	Negative charged surface: 183.067	Volume: 168.25
Hydrophobic surface: 297.344	Hydrophilic surface: 60.583

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.