MMsINC Database Search


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MMsINC code: MMs02645624

Type: Neutral
Formula: C₁₀H₈BrN

SMILES:

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

InChI:

InChI=1/C10H8BrN/c1-8(7-12)10(11)9-5-3-2-4-6-9/h2-6H,1H3/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5524 kcal/mol

Physical Properties
Molecular Weight: 222.085 g/mol	logS: -3.41766	SlogP: 3.33608	Reactive groups: 0

Topological Properties
Globularity: 0.0739043	Sterimol/B1: 3.28146	Sterimol/B2: 3.48546	Sterimol/B3: 4.26471
Sterimol/B4: 4.37102	Sterimol/L: 11.0749

Surface and Volume Properties
Accessible surface: 373.485	Positive charged surface: 160.167	Negative charged surface: 213.317	Volume: 184
Hydrophobic surface: 313.696	Hydrophilic surface: 59.789

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.