MMsINC Database Search


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

MMsINC code: MMs00656642

Type: Neutral
Formula: C₁₆H₁₂BrNO₃

SMILES:

Brc1cc2c(N=C(OC2=O)c2ccccc2OCC)cc1

InChI:

InChI=1/C16H12BrNO3/c1-2-20-14-6-4-3-5-11(14)15-18-13-8-7-10(17)9-12(13)16(19)21-15/h3-9H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6057 kcal/mol

Physical Properties
Molecular Weight: 346.18 g/mol	logS: -5.98314	SlogP: 4.0965	Reactive groups: 0

Topological Properties
Globularity: 0.0153373	Sterimol/B1: 2.36653	Sterimol/B2: 2.4277	Sterimol/B3: 2.53956
Sterimol/B4: 8.58381	Sterimol/L: 15.5644

Surface and Volume Properties
Accessible surface: 518.979	Positive charged surface: 253.198	Negative charged surface: 265.781	Volume: 280.875
Hydrophobic surface: 429.94	Hydrophilic surface: 89.039

Pharmacophoric Properties
Hydrogen bond donors: 0	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.