MMsINC Database Search


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

MMsINC code: MMs00879915

Type: Tautomer
Formula: C₁₇H₁₈BrN₃

SMILES:

Brc1ccc(cc1)CNc1nc2c(n1C(C)C)cccc2

InChI:

InChI=1/C17H18BrN3/c1-12(2)21-16-6-4-3-5-15(16)20-17(21)19-11-13-7-9-14(18)10-8-13/h3-10,12H,11H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4548 kcal/mol

Physical Properties
Molecular Weight: 344.256 g/mol	logS: -5.6095	SlogP: 5.3537	Reactive groups: 0

Topological Properties
Globularity: 0.0919754	Sterimol/B1: 2.37361	Sterimol/B2: 2.55309	Sterimol/B3: 4.87554
Sterimol/B4: 7.18411	Sterimol/L: 17.323

Surface and Volume Properties
Accessible surface: 571.43	Positive charged surface: 292.453	Negative charged surface: 278.977	Volume: 308.25
Hydrophobic surface: 498.149	Hydrophilic surface: 73.281

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00879914
CHEMDIV-ZINC02478054