MMsINC Database Search


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MMsINC code: MMs02805338

Type: Neutral
Formula: C₈H₈BrN

SMILES:

BrCc1nc(ccc1)C=C

InChI:

InChI=1/C8H8BrN/c1-2-7-4-3-5-8(6-9)10-7/h2-5H,1,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.5393 kcal/mol

Physical Properties
Molecular Weight: 198.063 g/mol	logS: -1.96946	SlogP: 2.8859	Reactive groups: 1

Topological Properties
Globularity: 0.0449149	Sterimol/B1: 2.17772	Sterimol/B2: 2.8364	Sterimol/B3: 3.82873
Sterimol/B4: 5.85494	Sterimol/L: 10.1995

Surface and Volume Properties
Accessible surface: 358.877	Positive charged surface: 161.006	Negative charged surface: 197.871	Volume: 163.625
Hydrophobic surface: 211.637	Hydrophilic surface: 147.24

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.