MMsINC Database Search


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

MMsINC code: MMs02370077

Type: Neutral
Formula: C₁₃H₁₄BrN₃O₂

SMILES:

Brc1c(nc(nc1OCC)N)-c1ccc(OC)cc1

InChI:

InChI=1/C13H14BrN3O2/c1-3-19-12-10(14)11(16-13(15)17-12)8-4-6-9(18-2)7-5-8/h4-7H,3H2,1-2H3,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1172 kcal/mol

Physical Properties
Molecular Weight: 324.178 g/mol	logS: -4.83516	SlogP: 2.8956	Reactive groups: 0

Topological Properties
Globularity: 0.0315269	Sterimol/B1: 2.55545	Sterimol/B2: 2.90814	Sterimol/B3: 3.48048
Sterimol/B4: 6.97713	Sterimol/L: 16.964

Surface and Volume Properties
Accessible surface: 523.81	Positive charged surface: 347.983	Negative charged surface: 173.544	Volume: 263.625
Hydrophobic surface: 380.849	Hydrophilic surface: 142.961

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.