MMsINC Database Search


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

MMsINC code: MMs02107542

Type: Neutral
Formula: C₁₂H₁₀BrN₃O₂

SMILES:

Brc1cnc(nc1)NC(=O)c1ccc(OC)cc1

InChI:

InChI=1/C12H10BrN3O2/c1-18-10-4-2-8(3-5-10)11(17)16-12-14-6-9(13)7-15-12/h2-7H,1H3,(H,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3271 kcal/mol

Physical Properties
Molecular Weight: 308.135 g/mol	logS: -4.00024	SlogP: 2.5	Reactive groups: 0

Topological Properties
Globularity: 0.00365916	Sterimol/B1: 2.37455	Sterimol/B2: 2.37457	Sterimol/B3: 2.96115
Sterimol/B4: 5.13563	Sterimol/L: 17.5985

Surface and Volume Properties
Accessible surface: 490.796	Positive charged surface: 285.744	Negative charged surface: 205.052	Volume: 244.875
Hydrophobic surface: 404.497	Hydrophilic surface: 86.299

Pharmacophoric Properties
Hydrogen bond donors: 1	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.