MMsINC Database Search


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

MMsINC code: MMs00551861

Type: Neutral
Formula: C₁₉H₁₆BrN₃O

SMILES:

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

InChI:

InChI=1/C19H16BrN3O/c1-12(2)24-18-8-7-15(20)10-13(18)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)=87.9542 kcal/mol

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

Topological Properties
Globularity: 0.0400389	Sterimol/B1: 2.12374	Sterimol/B2: 2.42163	Sterimol/B3: 4.17796
Sterimol/B4: 10.0764	Sterimol/L: 16.0294

Surface and Volume Properties
Accessible surface: 610.634	Positive charged surface: 309.795	Negative charged surface: 300.839	Volume: 329.5
Hydrophobic surface: 485.164	Hydrophilic surface: 125.47

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.