MMsINC Database Search


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

MMsINC code: MMs03160557

Type: Neutral
Formula: C₂₀H₁₆BrN₃O₂

SMILES:

Brc1cc(\C=N\NC(=O)c2cccnc2)c(OCc2ccccc2)cc1

InChI:

InChI=1/C20H16BrN3O2/c21-18-8-9-19(26-14-15-5-2-1-3-6-15)17(11-18)13-23-24-20(25)16-7-4-10-22-12-16/h1-13H,14H2,(H,24,25)/b23-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.741 kcal/mol

Physical Properties
Molecular Weight: 410.271 g/mol	logS: -5.18868	SlogP: 4.4534	Reactive groups: 0

Topological Properties
Globularity: 0.04833	Sterimol/B1: 2.14091	Sterimol/B2: 3.6171	Sterimol/B3: 3.61924
Sterimol/B4: 10.3957	Sterimol/L: 17.0328

Surface and Volume Properties
Accessible surface: 631.314	Positive charged surface: 361.249	Negative charged surface: 270.065	Volume: 350.5
Hydrophobic surface: 558.021	Hydrophilic surface: 73.293

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.