MMsINC Database Search


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

MMsINC code: MMs01946250

Type: Neutral
Formula: C₁₅H₁₂BrN₃O

SMILES:

Brc1cc2cc([nH]c2cc1)C(=O)NCc1cccnc1

InChI:

InChI=1/C15H12BrN3O/c16-12-3-4-13-11(6-12)7-14(19-13)15(20)18-9-10-2-1-5-17-8-10/h1-8,19H,9H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6774 kcal/mol

Physical Properties
Molecular Weight: 330.185 g/mol	logS: -3.57398	SlogP: 3.5218	Reactive groups: 0

Topological Properties
Globularity: 0.0400031	Sterimol/B1: 2.57546	Sterimol/B2: 3.17503	Sterimol/B3: 4.65589
Sterimol/B4: 5.6299	Sterimol/L: 17.4303

Surface and Volume Properties
Accessible surface: 533.163	Positive charged surface: 270.783	Negative charged surface: 257.096	Volume: 270.875
Hydrophobic surface: 443.235	Hydrophilic surface: 89.928

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.