MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00707132

Type: Neutral
Formula: C₁₆H₁₄BrNO

SMILES:

Brc1cc2c3c(n(c2cc1)CCOC=C)cccc3

InChI:

InChI=1/C16H14BrNO/c1-2-19-10-9-18-15-6-4-3-5-13(15)14-11-12(17)7-8-16(14)18/h2-8,11H,1,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5132 kcal/mol

Physical Properties
Molecular Weight: 316.198 g/mol	logS: -4.7897	SlogP: 4.9835	Reactive groups: 1

Topological Properties
Globularity: 0.0581796	Sterimol/B1: 2.86382	Sterimol/B2: 3.49708	Sterimol/B3: 6.1864
Sterimol/B4: 6.19357	Sterimol/L: 14.4561

Surface and Volume Properties
Accessible surface: 526.512	Positive charged surface: 237.076	Negative charged surface: 279.047	Volume: 273.875
Hydrophobic surface: 479.021	Hydrophilic surface: 47.491

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.