MMsINC Database Search


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MMsINC code: MMs00589607

Type: Neutral
Formula: C₁₅H₁₂BrN₃

SMILES:

Brc1cc2c(ncnc2Nc2cc(ccc2)C)cc1

InChI:

InChI=1/C15H12BrN3/c1-10-3-2-4-12(7-10)19-15-13-8-11(16)5-6-14(13)17-9-18-15/h2-9H,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1893 kcal/mol

Physical Properties
Molecular Weight: 314.186 g/mol	logS: -5.63031	SlogP: 4.44432	Reactive groups: 0

Topological Properties
Globularity: 0.0273381	Sterimol/B1: 2.27123	Sterimol/B2: 3.44668	Sterimol/B3: 4.3202
Sterimol/B4: 6.32826	Sterimol/L: 14.6667

Surface and Volume Properties
Accessible surface: 498.482	Positive charged surface: 249.257	Negative charged surface: 244.114	Volume: 263.25
Hydrophobic surface: 425.932	Hydrophilic surface: 72.55

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.