MMsINC Database Search


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MMsINC code: MMs01590809

Type: Neutral
Formula: C₁₇H₁₂BrNO₂

SMILES:

Brc1ccc(cc1)\C=C(/C(=O)c1ccc(OC)cc1)\C#N

InChI:

InChI=1/C17H12BrNO2/c1-21-16-8-4-13(5-9-16)17(20)14(11-19)10-12-2-6-15(18)7-3-12/h2-10H,1H3/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.421 kcal/mol

Physical Properties
Molecular Weight: 342.192 g/mol	logS: -5.49124	SlogP: 4.24758	Reactive groups: 1

Topological Properties
Globularity: 0.0339461	Sterimol/B1: 2.54392	Sterimol/B2: 2.81374	Sterimol/B3: 3.39003
Sterimol/B4: 6.35236	Sterimol/L: 17.3941

Surface and Volume Properties
Accessible surface: 538.059	Positive charged surface: 254.072	Negative charged surface: 283.987	Volume: 287.375
Hydrophobic surface: 451.333	Hydrophilic surface: 86.726

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.