MMsINC Database Search


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MMsINC code: MMs00711534

Type: Neutral
Formula: C₁₄H₁₂BrNO

SMILES:

Brc1cc2c3c(n(c2cc1)CCO)cccc3

InChI:

InChI=1/C14H12BrNO/c15-10-5-6-14-12(9-10)11-3-1-2-4-13(11)16(14)7-8-17/h1-6,9,17H,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5728 kcal/mol

Physical Properties
Molecular Weight: 290.16 g/mol	logS: -4.30332	SlogP: 3.8157	Reactive groups: 0

Topological Properties
Globularity: 0.0628051	Sterimol/B1: 2.49691	Sterimol/B2: 2.54048	Sterimol/B3: 2.90332
Sterimol/B4: 8.88193	Sterimol/L: 12.8597

Surface and Volume Properties
Accessible surface: 464.761	Positive charged surface: 216.451	Negative charged surface: 237.453	Volume: 241.25
Hydrophobic surface: 410.681	Hydrophilic surface: 54.08

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

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Ions/Tautomers related molecules: no related molecules available.