MMsINC Database Search


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MMsINC code: MMs01364088

Type: Neutral
Formula: C₁₅H₁₀BrN

SMILES:

Brc1ccccc1\C=C(\C#N)/c1ccccc1

InChI:

InChI=1/C15H10BrN/c16-15-9-5-4-8-13(15)10-14(11-17)12-6-2-1-3-7-12/h1-10H/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4516 kcal/mol

Physical Properties
Molecular Weight: 284.156 g/mol	logS: -5.10951	SlogP: 4.51328	Reactive groups: 0

Topological Properties
Globularity: 0.09404	Sterimol/B1: 3.58917	Sterimol/B2: 3.89392	Sterimol/B3: 4.68909
Sterimol/B4: 5.09726	Sterimol/L: 14.3265

Surface and Volume Properties
Accessible surface: 478.002	Positive charged surface: 200.563	Negative charged surface: 277.44	Volume: 243.75
Hydrophobic surface: 422.12	Hydrophilic surface: 55.882

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.