MMsINC Database Search


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

MMsINC code: MMs00772252

Type: Tautomer
Formula: C₁₆H₁₃BrFNO

SMILES:

Brc1cc(F)c(N\C(=C/C(=O)c2ccccc2)\C)cc1

InChI:

InChI=1/C16H13BrFNO/c1-11(9-16(20)12-5-3-2-4-6-12)19-15-8-7-13(17)10-14(15)18/h2-10,19H,1H3/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0426 kcal/mol

Physical Properties
Molecular Weight: 334.188 g/mol	logS: -5.24469	SlogP: 4.7868	Reactive groups: 1

Topological Properties
Globularity: 0.0642259	Sterimol/B1: 1.98889	Sterimol/B2: 2.29018	Sterimol/B3: 5.20472
Sterimol/B4: 6.06646	Sterimol/L: 16.9799

Surface and Volume Properties
Accessible surface: 527.509	Positive charged surface: 230.059	Negative charged surface: 297.45	Volume: 277
Hydrophobic surface: 489.254	Hydrophilic surface: 38.255

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

Parent related molecule:

MMs00772251
CHEMBRIDGE-ZINC04591022