MMsINC Database Search


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MMsINC code: MMs01290661

Type: Neutral
Formula: C₁₉H₁₂BrN₃

SMILES:

Brc1cc2nc(c(nc2nc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C19H12BrN3/c20-15-11-16-19(21-12-15)23-18(14-9-5-2-6-10-14)17(22-16)13-7-3-1-4-8-13/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.76 kcal/mol

Physical Properties
Molecular Weight: 362.23 g/mol	logS: -7.01631	SlogP: 5.1213	Reactive groups: 0

Topological Properties
Globularity: 0.0613885	Sterimol/B1: 2.77692	Sterimol/B2: 2.86918	Sterimol/B3: 3.63102
Sterimol/B4: 8.55592	Sterimol/L: 14.94

Surface and Volume Properties
Accessible surface: 547.764	Positive charged surface: 269.936	Negative charged surface: 273.079	Volume: 306.875
Hydrophobic surface: 487.398	Hydrophilic surface: 60.366

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.