MMsINC Database Search


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

MMsINC code: MMs03547709

Type: Neutral
Formula: C₁₄H₁₀BrNO

SMILES:

Brc1ccc(cc1)Cc1oc2c(n1)cccc2

InChI:

InChI=1/C14H10BrNO/c15-11-7-5-10(6-8-11)9-14-16-12-3-1-2-4-13(12)17-14/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1696 kcal/mol

Physical Properties
Molecular Weight: 288.144 g/mol	logS: -4.74003	SlogP: 4.18107	Reactive groups: 0

Topological Properties
Globularity: 0.125204	Sterimol/B1: 3.25628	Sterimol/B2: 3.92522	Sterimol/B3: 4.65716
Sterimol/B4: 4.69126	Sterimol/L: 14.2431

Surface and Volume Properties
Accessible surface: 483.173	Positive charged surface: 225.266	Negative charged surface: 257.907	Volume: 236.875
Hydrophobic surface: 445.064	Hydrophilic surface: 38.109

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.