MMsINC Database Search


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MMsINC code: MMs00054906

Type: Neutral
Formula: C₉H₈BrN

SMILES:

Brc1cc(ccc1)CCC#N

InChI:

InChI=1/C9H8BrN/c10-9-5-1-3-8(7-9)4-2-6-11/h1,3,5,7H,2,4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.8522 kcal/mol

Physical Properties
Molecular Weight: 210.074 g/mol	logS: -2.76959	SlogP: 2.90525	Reactive groups: 0

Topological Properties
Globularity: 0.0748753	Sterimol/B1: 2.43892	Sterimol/B2: 2.64868	Sterimol/B3: 2.81008
Sterimol/B4: 6.16028	Sterimol/L: 12.0108

Surface and Volume Properties
Accessible surface: 375.287	Positive charged surface: 166.118	Negative charged surface: 209.169	Volume: 173.375
Hydrophobic surface: 294.062	Hydrophilic surface: 81.225

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.