MMsINC Database Search


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

MMsINC code: MMs02269588

Type: Neutral
Formula: C₉H₆BrNO₂

SMILES:

BrC1=Cc2cc(N)ccc2OC1=O

InChI:

InChI=1/C9H6BrNO2/c10-7-4-5-3-6(11)1-2-8(5)13-9(7)12/h1-4H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.406 kcal/mol

Physical Properties
Molecular Weight: 240.056 g/mol	logS: -3.65096	SlogP: 2.0325	Reactive groups: 0

Topological Properties
Globularity: 1.39825e-07	Sterimol/B1: 2.16408	Sterimol/B2: 2.16791	Sterimol/B3: 3.16475
Sterimol/B4: 4.94833	Sterimol/L: 11.9601

Surface and Volume Properties
Accessible surface: 368.951	Positive charged surface: 163.182	Negative charged surface: 205.768	Volume: 177.25
Hydrophobic surface: 249.229	Hydrophilic surface: 119.722

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.