MMsINC Database Search


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

MMsINC code: MMs02194241

Type: Neutral
Formula: C₁₆H₁₂BrN₃O₃

SMILES:

Brc1cc\2c(N(CC(=O)Nc3ccccc3)C(=O)/C/2=N/O)cc1

InChI:

InChI=1/C16H12BrN3O3/c17-10-6-7-13-12(8-10)15(19-23)16(22)20(13)9-14(21)18-11-4-2-1-3-5-11/h1-8,23H,9H2,(H,18,21)/b19-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.459 kcal/mol

Physical Properties
Molecular Weight: 374.194 g/mol	logS: -4.83677	SlogP: 2.6127	Reactive groups: 0

Topological Properties
Globularity: 0.106829	Sterimol/B1: 2.82329	Sterimol/B2: 5.2753	Sterimol/B3: 5.46788
Sterimol/B4: 5.55268	Sterimol/L: 15.4494

Surface and Volume Properties
Accessible surface: 571.732	Positive charged surface: 273.92	Negative charged surface: 297.813	Volume: 295.25
Hydrophobic surface: 409.146	Hydrophilic surface: 162.586

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.