MMsINC Database Search


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

MMsINC code: MMs03188370

Type: Neutral
Formula: C₁₉H₁₆BrN₃O

SMILES:

Brc1cc(ccc1OC(C)C)\C=C(\C#N)/c1[nH]c2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8316 kcal/mol

Physical Properties
Molecular Weight: 382.261 g/mol	logS: -6.06583	SlogP: 5.17678	Reactive groups: 0

Topological Properties
Globularity: 0.102485	Sterimol/B1: 2.23131	Sterimol/B2: 5.68744	Sterimol/B3: 5.94207
Sterimol/B4: 6.49215	Sterimol/L: 13.7024

Surface and Volume Properties
Accessible surface: 586.591	Positive charged surface: 299.817	Negative charged surface: 286.775	Volume: 331
Hydrophobic surface: 449.352	Hydrophilic surface: 137.239

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.