MMsINC Database Search


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

MMsINC code: MMs01987938

Type: Neutral
Formula: C₁₆H₁₂BrN₃O₂

SMILES:

Brc1cc2c(ncnc2Nc2cc(OC(=O)C)ccc2)cc1

InChI:

InChI=1/C16H12BrN3O2/c1-10(21)22-13-4-2-3-12(8-13)20-16-14-7-11(17)5-6-15(14)18-9-19-16/h2-9H,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8071 kcal/mol

Physical Properties
Molecular Weight: 358.195 g/mol	logS: -5.50991	SlogP: 4.0612	Reactive groups: 0

Topological Properties
Globularity: 0.0712507	Sterimol/B1: 2.11854	Sterimol/B2: 3.32815	Sterimol/B3: 4.59175
Sterimol/B4: 7.52638	Sterimol/L: 15.4555

Surface and Volume Properties
Accessible surface: 551.174	Positive charged surface: 275.106	Negative charged surface: 271.245	Volume: 290.375
Hydrophobic surface: 435.347	Hydrophilic surface: 115.827

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.