MMsINC Database Search


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MMsINC code: MMs00005608

Type: Neutral
Formula: C₈H₆BrN

SMILES:

Brc1ccccc1CC#N

InChI:

InChI=1/C8H6BrN/c9-8-4-2-1-3-7(8)5-6-10/h1-4H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.6508 kcal/mol

Physical Properties
Molecular Weight: 196.047 g/mol	logS: -2.88767	SlogP: 2.51515	Reactive groups: 0

Topological Properties
Globularity: 0.108594	Sterimol/B1: 2.54068	Sterimol/B2: 2.65363	Sterimol/B3: 3.71173
Sterimol/B4: 6.04301	Sterimol/L: 9.94393

Surface and Volume Properties
Accessible surface: 338.894	Positive charged surface: 139.944	Negative charged surface: 198.95	Volume: 153.625
Hydrophobic surface: 267.649	Hydrophilic surface: 71.245

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.