MMsINC Database Search


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MMsINC code: MMs02372293

Type: Neutral
Formula: C₉H₆BrNO

SMILES:

Brc1nc2c(cc1)cccc2O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6149 kcal/mol

Physical Properties
Molecular Weight: 224.057 g/mol	logS: -3.01312	SlogP: 2.7029	Reactive groups: 0

Topological Properties
Globularity: 0.0068549	Sterimol/B1: 2.17069	Sterimol/B2: 2.24279	Sterimol/B3: 3.10839
Sterimol/B4: 5.34196	Sterimol/L: 10.7936

Surface and Volume Properties
Accessible surface: 363.802	Positive charged surface: 148.721	Negative charged surface: 209.546	Volume: 168.625
Hydrophobic surface: 293.671	Hydrophilic surface: 70.131

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.