MMsINC Database Search


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MMsINC code: MMs01712660

Type: Neutral
Formula: C₁₇H₁₂BrNO₂

SMILES:

Brc1cc(ccc1)\C=C\C(=O)c1ccc(OCC#N)cc1

InChI:

InChI=1/C17H12BrNO2/c18-15-3-1-2-13(12-15)4-9-17(20)14-5-7-16(8-6-14)21-11-10-19/h1-9,12H,11H2/b9-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.075 kcal/mol

Physical Properties
Molecular Weight: 342.192 g/mol	logS: -5.48165	SlogP: 4.24758	Reactive groups: 1

Topological Properties
Globularity: 0.002705	Sterimol/B1: 2.37428	Sterimol/B2: 2.37583	Sterimol/B3: 4.92422
Sterimol/B4: 5.8375	Sterimol/L: 18.3568

Surface and Volume Properties
Accessible surface: 564.264	Positive charged surface: 235.132	Negative charged surface: 329.132	Volume: 292.375
Hydrophobic surface: 426.439	Hydrophilic surface: 137.825

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.