MMsINC Database Search


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

MMsINC code: MMs00758276

Type: Neutral
Formula: C₁₉H₁₆BrN₃O

SMILES:

Brc1cc(\C=C(\C#N)/c2[nH]c3c(n2)cccc3)c(OCCC)cc1

InChI:

InChI=1/C19H16BrN3O/c1-2-9-24-18-8-7-15(20)11-13(18)10-14(12-21)19-22-16-5-3-4-6-17(16)23-19/h3-8,10-11H,2,9H2,1H3,(H,22,23)/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9173 kcal/mol

Physical Properties
Molecular Weight: 382.261 g/mol	logS: -5.94039	SlogP: 5.17838	Reactive groups: 0

Topological Properties
Globularity: 0.130483	Sterimol/B1: 2.20168	Sterimol/B2: 4.80055	Sterimol/B3: 6.65961
Sterimol/B4: 6.94538	Sterimol/L: 16.0356

Surface and Volume Properties
Accessible surface: 598.038	Positive charged surface: 321.855	Negative charged surface: 276.184	Volume: 332.5
Hydrophobic surface: 475.844	Hydrophilic surface: 122.194

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.