MMsINC Database Search


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

MMsINC code: MMs02656708

Type: Neutral
Formula: C₁₁H₉BrN₂

SMILES:

Brc1ncnc(-c2ccccc2)c1C

InChI:

InChI=1/C11H9BrN2/c1-8-10(13-7-14-11(8)12)9-5-3-2-4-6-9/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7881 kcal/mol

Physical Properties
Molecular Weight: 249.111 g/mol	logS: -4.24504	SlogP: 3.21452	Reactive groups: 0

Topological Properties
Globularity: 0.050015	Sterimol/B1: 2.04515	Sterimol/B2: 2.15599	Sterimol/B3: 3.06518
Sterimol/B4: 6.33616	Sterimol/L: 12.4258

Surface and Volume Properties
Accessible surface: 399.518	Positive charged surface: 187.74	Negative charged surface: 209.122	Volume: 200.75
Hydrophobic surface: 332.396	Hydrophilic surface: 67.122

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.