MMsINC Database Search


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

MMsINC code: MMs02697122

Type: Neutral
Formula: C₁₇H₁₈BrN₃

SMILES:

Brc1ccccc1Nc1nc2c(n1C(CC)C)cccc2

InChI:

InChI=1/C17H18BrN3/c1-3-12(2)21-16-11-7-6-10-15(16)20-17(21)19-14-9-5-4-8-13(14)18/h4-12H,3H2,1-2H3,(H,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1135 kcal/mol

Physical Properties
Molecular Weight: 344.256 g/mol	logS: -5.86723	SlogP: 5.6089	Reactive groups: 0

Topological Properties
Globularity: 0.0783947	Sterimol/B1: 2.04003	Sterimol/B2: 2.40129	Sterimol/B3: 4.84269
Sterimol/B4: 9.79486	Sterimol/L: 13.9072

Surface and Volume Properties
Accessible surface: 541.621	Positive charged surface: 278.733	Negative charged surface: 262.887	Volume: 305.375
Hydrophobic surface: 483.134	Hydrophilic surface: 58.487

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

Ions/Tautomers related molecules: no related molecules available.