MMsINC Database Search


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MMsINC code: MMs01593001

Type: Neutral
Formula: C₁₇H₁₂BrNO₂

SMILES:

Brc1ccc(cc1)\C=C\C(=O)c1ccc(OCC#N)cc1

InChI:

InChI=1/C17H12BrNO2/c18-15-6-1-13(2-7-15)3-10-17(20)14-4-8-16(9-5-14)21-12-11-19/h1-10H,12H2/b10-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1745 kcal/mol

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

Topological Properties
Globularity: 0.00266174	Sterimol/B1: 2.37335	Sterimol/B2: 2.37674	Sterimol/B3: 3.98009
Sterimol/B4: 5.66629	Sterimol/L: 19.1774

Surface and Volume Properties
Accessible surface: 565.447	Positive charged surface: 236.144	Negative charged surface: 329.303	Volume: 289.75
Hydrophobic surface: 426.591	Hydrophilic surface: 138.856

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.