MMsINC Database Search


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MMsINC code: MMs00616008

Type: Tautomer
Formula: C₁₃H₉BrN₂

SMILES:

Brc1ccccc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C13H9BrN2/c14-10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)16-13/h1-8H,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6926 kcal/mol

Physical Properties
Molecular Weight: 273.133 g/mol	logS: -5.58063	SlogP: 3.9924	Reactive groups: 0

Topological Properties
Globularity: 1.66584e-07	Sterimol/B1: 2.16279	Sterimol/B2: 2.16921	Sterimol/B3: 2.745
Sterimol/B4: 6.20489	Sterimol/L: 13.7392

Surface and Volume Properties
Accessible surface: 434.674	Positive charged surface: 201.553	Negative charged surface: 233.121	Volume: 221.75
Hydrophobic surface: 409.844	Hydrophilic surface: 24.83

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

Parent related molecule:

MMs00616007
CHEMBRIDGE-ZINC00440656