MMsINC Database Search


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MMsINC code: MMs00694929

Type: Neutral
Formula: C₉H₆BrNO

SMILES:

Brc1c2c(nccc2)c(O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0785 kcal/mol

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

Topological Properties
Globularity: 0.00729811	Sterimol/B1: 2.23646	Sterimol/B2: 2.27693	Sterimol/B3: 4.35491
Sterimol/B4: 5.49442	Sterimol/L: 9.99168

Surface and Volume Properties
Accessible surface: 353.623	Positive charged surface: 168.65	Negative charged surface: 179.437	Volume: 168.25
Hydrophobic surface: 284.598	Hydrophilic surface: 69.025

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

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Ions/Tautomers related molecules: no related molecules available.