MMsINC Database Search


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

MMsINC code: MMs02159700

Type: Neutral
Formula: C₉H₆BrNO

SMILES:

Brc1c2c([nH]cc2C=O)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4387 kcal/mol

Physical Properties
Molecular Weight: 224.057 g/mol	logS: -2.77128	SlogP: 2.7429	Reactive groups: 1

Topological Properties
Globularity: 1.87308e-07	Sterimol/B1: 2.16496	Sterimol/B2: 2.16703	Sterimol/B3: 4.15314
Sterimol/B4: 5.33442	Sterimol/L: 10.6863

Surface and Volume Properties
Accessible surface: 349.466	Positive charged surface: 139.673	Negative charged surface: 204.257	Volume: 167.75
Hydrophobic surface: 240.005	Hydrophilic surface: 109.461

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.