MMsINC Database Search


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

MMsINC code: MMs02685050

Type: Neutral
Formula: C₁₁H₁₁BrN₄OS

SMILES:

Brc1ccc(nc1)NC(=O)CSc1nccn1C

InChI:

InChI=1/C11H11BrN4OS/c1-16-5-4-13-11(16)18-7-10(17)15-9-3-2-8(12)6-14-9/h2-6H,7H2,1H3,(H,14,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8101 kcal/mol

Physical Properties
Molecular Weight: 327.206 g/mol	logS: -3.64619	SlogP: 2.6676	Reactive groups: 0

Topological Properties
Globularity: 0.0063344	Sterimol/B1: 2.26353	Sterimol/B2: 2.30419	Sterimol/B3: 2.51359
Sterimol/B4: 6.09903	Sterimol/L: 17.5477

Surface and Volume Properties
Accessible surface: 513.219	Positive charged surface: 309.415	Negative charged surface: 203.805	Volume: 256.125
Hydrophobic surface: 389.884	Hydrophilic surface: 123.335

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.