MMsINC Database Search


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MMsINC code: MMs02993911

Type: Neutral
Formula: C₁₃H₈BrNO

SMILES:

Brc1ccccc1-c1oc2c(n1)cccc2

InChI:

InChI=1/C13H8BrNO/c14-10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)16-13/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8778 kcal/mol

Physical Properties
Molecular Weight: 274.117 g/mol	logS: -5.79094	SlogP: 4.2573	Reactive groups: 0

Topological Properties
Globularity: 1.5444e-07	Sterimol/B1: 2.16293	Sterimol/B2: 2.16907	Sterimol/B3: 2.75152
Sterimol/B4: 6.21767	Sterimol/L: 13.6958

Surface and Volume Properties
Accessible surface: 432.758	Positive charged surface: 197.781	Negative charged surface: 234.977	Volume: 217.625
Hydrophobic surface: 403.326	Hydrophilic surface: 29.432

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.