MMsINC Database Search


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MMsINC code: MMs00007611

Type: Neutral
Formula: C₇H₈BrN

SMILES:

Brc1cc(N)c(cc1)C

InChI:

InChI=1/C7H8BrN/c1-5-2-3-6(8)4-7(5)9/h2-4H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1658 kcal/mol

Physical Properties
Molecular Weight: 186.052 g/mol	logS: -2.35662	SlogP: 2.33972	Reactive groups: 0

Topological Properties
Globularity: 0.0259535	Sterimol/B1: 2.16846	Sterimol/B2: 2.51209	Sterimol/B3: 3.16454
Sterimol/B4: 4.93792	Sterimol/L: 10.2098

Surface and Volume Properties
Accessible surface: 331.339	Positive charged surface: 151.125	Negative charged surface: 180.214	Volume: 145.875
Hydrophobic surface: 279.927	Hydrophilic surface: 51.412

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