MMsINC Database Search


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

MMsINC code: MMs02263720

Type: Neutral
Formula: C₁₀H₇BrN₂

SMILES:

Brc1c(cccc1CC#N)CC#N

InChI:

InChI=1/C10H7BrN2/c11-10-8(4-6-12)2-1-3-9(10)5-7-13/h1-3H,4-5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3726 kcal/mol

Physical Properties
Molecular Weight: 235.084 g/mol	logS: -3.30007	SlogP: 2.58121	Reactive groups: 0

Topological Properties
Globularity: 0.13095	Sterimol/B1: 2.56441	Sterimol/B2: 3.68834	Sterimol/B3: 3.69041
Sterimol/B4: 6.82225	Sterimol/L: 11.065

Surface and Volume Properties
Accessible surface: 386.677	Positive charged surface: 175.152	Negative charged surface: 211.525	Volume: 189.375
Hydrophobic surface: 244.532	Hydrophilic surface: 142.145

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.