MMsINC Database Search


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MMsINC code: MMs02967823

Type: Neutral
Formula: C₁₉H₁₅BrN₂O₃

SMILES:

Brc1cc(ccc1OCC=C)\C=C(/C(=O)Nc1ccc(O)cc1)\C#N

InChI:

InChI=1/C19H15BrN2O3/c1-2-9-25-18-8-3-13(11-17(18)20)10-14(12-21)19(24)22-15-4-6-16(23)7-5-15/h2-8,10-11,23H,1,9H2,(H,22,24)/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.093 kcal/mol

Physical Properties
Molecular Weight: 399.244 g/mol	logS: -5.5227	SlogP: 4.26518	Reactive groups: 0

Topological Properties
Globularity: 0.0967073	Sterimol/B1: 2.50975	Sterimol/B2: 3.45777	Sterimol/B3: 5.84911
Sterimol/B4: 9.01721	Sterimol/L: 15.0685

Surface and Volume Properties
Accessible surface: 634.911	Positive charged surface: 313.517	Negative charged surface: 321.394	Volume: 336.25
Hydrophobic surface: 433.095	Hydrophilic surface: 201.816

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.