MMsINC Database Search


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

MMsINC code: MMs00768532

Type: Neutral
Formula: C₁₆H₁₄BrN₃

SMILES:

Brc1cc2c(ncnc2Nc2ccc(cc2)CC)cc1

InChI:

InChI=1/C16H14BrN3/c1-2-11-3-6-13(7-4-11)20-16-14-9-12(17)5-8-15(14)18-10-19-16/h3-10H,2H2,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2396 kcal/mol

Physical Properties
Molecular Weight: 328.213 g/mol	logS: -6.14553	SlogP: 4.69827	Reactive groups: 0

Topological Properties
Globularity: 0.0296568	Sterimol/B1: 2.37337	Sterimol/B2: 3.83504	Sterimol/B3: 5.16605
Sterimol/B4: 5.17568	Sterimol/L: 16.3575

Surface and Volume Properties
Accessible surface: 529.924	Positive charged surface: 278.108	Negative charged surface: 246.412	Volume: 280.25
Hydrophobic surface: 432.416	Hydrophilic surface: 97.508

Pharmacophoric Properties
Hydrogen bond donors: 1	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.