MMsINC Database Search


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

MMsINC code: MMs02914415

Type: Neutral
Formula: C₁₁H₉BrFN₃O

SMILES:

Brc1cn(nc1C(=O)Nc1ccc(F)cc1)C

InChI:

InChI=1/C11H9BrFN3O/c1-16-6-9(12)10(15-16)11(17)14-8-4-2-7(13)3-5-8/h2-6H,1H3,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6272 kcal/mol

Physical Properties
Molecular Weight: 298.115 g/mol	logS: -3.22321	SlogP: 2.9332	Reactive groups: 0

Topological Properties
Globularity: 0.0181315	Sterimol/B1: 2.32199	Sterimol/B2: 2.50244	Sterimol/B3: 3.22164
Sterimol/B4: 6.83639	Sterimol/L: 14.6204

Surface and Volume Properties
Accessible surface: 462.064	Positive charged surface: 235.564	Negative charged surface: 226.501	Volume: 227
Hydrophobic surface: 389.374	Hydrophilic surface: 72.69

Pharmacophoric Properties
Hydrogen bond donors: 1	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.