MMsINC Database Search


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

MMsINC code: MMs00170155

Type: Neutral
Formula: C₁₆H₁₂BrN₃O₂

SMILES:

Brc1cc2c(ncnc2Nc2cc3OCCOc3cc2)cc1

InChI:

InChI=1/C16H12BrN3O2/c17-10-1-3-13-12(7-10)16(19-9-18-13)20-11-2-4-14-15(8-11)22-6-5-21-14/h1-4,7-9H,5-6H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6955 kcal/mol

Physical Properties
Molecular Weight: 358.195 g/mol	logS: -5.40599	SlogP: 3.9071	Reactive groups: 0

Topological Properties
Globularity: 0.0262339	Sterimol/B1: 2.18531	Sterimol/B2: 2.73616	Sterimol/B3: 3.81647
Sterimol/B4: 6.77679	Sterimol/L: 16.1613

Surface and Volume Properties
Accessible surface: 536.339	Positive charged surface: 304.921	Negative charged surface: 225.3	Volume: 284.125
Hydrophobic surface: 443.62	Hydrophilic surface: 92.719

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.