MMsINC Database Search


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

MMsINC code: MMs01978243

Type: Neutral
Formula: C₁₆H₁₃BrN₂O

SMILES:

Brc1ccccc1NCc1c2c(nccc2)c(O)cc1

InChI:

InChI=1/C16H13BrN2O/c17-13-5-1-2-6-14(13)19-10-11-7-8-15(20)16-12(11)4-3-9-18-16/h1-9,19-20H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.853 kcal/mol

Physical Properties
Molecular Weight: 329.197 g/mol	logS: -4.26622	SlogP: 4.5814	Reactive groups: 0

Topological Properties
Globularity: 0.103259	Sterimol/B1: 2.43021	Sterimol/B2: 4.50244	Sterimol/B3: 5.32276
Sterimol/B4: 6.24995	Sterimol/L: 14.6924

Surface and Volume Properties
Accessible surface: 520.514	Positive charged surface: 267.625	Negative charged surface: 248.228	Volume: 274.25
Hydrophobic surface: 444.449	Hydrophilic surface: 76.065

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.