MMsINC Database Search


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

MMsINC code: MMs01763659

Type: Neutral
Formula: C₁₆H₁₃BrN₂O

SMILES:

Brc1cc2c(nc(cc2Nc2ccc(O)cc2)C)cc1

InChI:

InChI=1/C16H13BrN2O/c1-10-8-16(19-12-3-5-13(20)6-4-12)14-9-11(17)2-7-15(14)18-10/h2-9,20H,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2329 kcal/mol

Physical Properties
Molecular Weight: 329.197 g/mol	logS: -4.63557	SlogP: 4.75492	Reactive groups: 0

Topological Properties
Globularity: 0.0413678	Sterimol/B1: 2.03971	Sterimol/B2: 2.49442	Sterimol/B3: 3.38593
Sterimol/B4: 9.5604	Sterimol/L: 14.7587

Surface and Volume Properties
Accessible surface: 515.183	Positive charged surface: 253.724	Negative charged surface: 255.958	Volume: 274.75
Hydrophobic surface: 435.872	Hydrophilic surface: 79.311

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.