MMsINC Database Search


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

MMsINC code: MMs00590780

Type: Neutral
Formula: C₁₅H₁₀BrNO

SMILES:

Brc1ccc(cc1)-c1oc(nc1)-c1ccccc1

InChI:

InChI=1/C15H10BrNO/c16-13-8-6-11(7-9-13)14-10-17-15(18-14)12-4-2-1-3-5-12/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3413 kcal/mol

Physical Properties
Molecular Weight: 300.155 g/mol	logS: -6.37064	SlogP: 4.7711	Reactive groups: 0

Topological Properties
Globularity: 3.65985e-07	Sterimol/B1: 2.16407	Sterimol/B2: 2.16793	Sterimol/B3: 3.49634
Sterimol/B4: 4.93334	Sterimol/L: 16.7449

Surface and Volume Properties
Accessible surface: 494.326	Positive charged surface: 229.281	Negative charged surface: 265.045	Volume: 254
Hydrophobic surface: 468.257	Hydrophilic surface: 26.069

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.