MMsINC Database Search


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

MMsINC code: MMs01877771

Type: Neutral
Formula: C₁₆H₁₄BrN₃

SMILES:

Brc1cc2c(ncnc2NC(C)c2ccccc2)cc1

InChI:

InChI=1/C16H14BrN3/c1-11(12-5-3-2-4-6-12)20-16-14-9-13(17)7-8-15(14)18-10-19-16/h2-11H,1H3,(H,18,19,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4075 kcal/mol

Physical Properties
Molecular Weight: 328.213 g/mol	logS: -5.42764	SlogP: 4.6609	Reactive groups: 0

Topological Properties
Globularity: 0.0732358	Sterimol/B1: 2.21844	Sterimol/B2: 3.53494	Sterimol/B3: 4.89686
Sterimol/B4: 7.80359	Sterimol/L: 14.2325

Surface and Volume Properties
Accessible surface: 529.654	Positive charged surface: 262.387	Negative charged surface: 262.462	Volume: 281.5
Hydrophobic surface: 440.62	Hydrophilic surface: 89.034

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.