MMsINC Database Search


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MMsINC code: MMs00614429

Type: Neutral
Formula: C₁₃H₈BrNO

SMILES:

Brc1cc(ccc1)-c1oc2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6123 kcal/mol

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

Topological Properties
Globularity: 4.53798e-07	Sterimol/B1: 2.16484	Sterimol/B2: 2.16716	Sterimol/B3: 4.13468
Sterimol/B4: 4.67836	Sterimol/L: 13.7176

Surface and Volume Properties
Accessible surface: 448.866	Positive charged surface: 192.299	Negative charged surface: 256.568	Volume: 220.25
Hydrophobic surface: 408.934	Hydrophilic surface: 39.932

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.