MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02356867

Type: Neutral
Formula: C₈H₅Br₂N

SMILES:

Brc1cc(ccc1CBr)C#N

InChI:

InChI=1/C8H5Br2N/c9-4-7-2-1-6(5-11)3-8(7)10/h1-3H,4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6483 kcal/mol

Physical Properties
Molecular Weight: 274.943 g/mol	logS: -3.89329	SlogP: 3.48208	Reactive groups: 1

Topological Properties
Globularity: 0.0500061	Sterimol/B1: 2.24046	Sterimol/B2: 2.48087	Sterimol/B3: 3.85511
Sterimol/B4: 6.11973	Sterimol/L: 11.6739

Surface and Volume Properties
Accessible surface: 372.302	Positive charged surface: 119.118	Negative charged surface: 253.184	Volume: 182.125
Hydrophobic surface: 202.092	Hydrophilic surface: 170.21

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.