MMsINC Database Search


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

MMsINC code: MMs00801100

Type: Neutral
Formula: C₁₉H₁₄BrN₃O₃

SMILES:

Brc1cc(cc(OC)c1OC(=O)C)\C=C(/C#N)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H14BrN3O3/c1-11(24)26-18-14(20)8-12(9-17(18)25-2)7-13(10-21)19-22-15-5-3-4-6-16(15)23-19/h3-9H,1-2H3,(H,22,23)/b13-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4863 kcal/mol

Physical Properties
Molecular Weight: 412.243 g/mol	logS: -5.76493	SlogP: 4.32348	Reactive groups: 0

Topological Properties
Globularity: 0.0308616	Sterimol/B1: 2.79523	Sterimol/B2: 4.47212	Sterimol/B3: 4.47387
Sterimol/B4: 6.28385	Sterimol/L: 19.0373

Surface and Volume Properties
Accessible surface: 627.422	Positive charged surface: 332.363	Negative charged surface: 295.059	Volume: 342.625
Hydrophobic surface: 501.531	Hydrophilic surface: 125.891

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.