MMsINC Database Search


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

MMsINC code: MMs03322056

Type: Neutral
Formula: C₂₁H₁₅BrN₂

SMILES:

Brc1ccc(-n2nc(cc2-c2ccccc2)-c2ccccc2)cc1

InChI:

InChI=1/C21H15BrN2/c22-18-11-13-19(14-12-18)24-21(17-9-5-2-6-10-17)15-20(23-24)16-7-3-1-4-8-16/h1-15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.369 kcal/mol

Physical Properties
Molecular Weight: 375.269 g/mol	logS: -7.41954	SlogP: 5.9688	Reactive groups: 0

Topological Properties
Globularity: 0.0304905	Sterimol/B1: 2.83835	Sterimol/B2: 3.12182	Sterimol/B3: 6.16567
Sterimol/B4: 6.40391	Sterimol/L: 16.0476

Surface and Volume Properties
Accessible surface: 589.759	Positive charged surface: 260.99	Negative charged surface: 328.77	Volume: 332
Hydrophobic surface: 569.718	Hydrophilic surface: 20.041

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.