MMsINC Database Search


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MMsINC code: MMs00832918

Type: Neutral
Formula: C₁₅H₁₂BrN₃

SMILES:

Brc1ccc(Nc2ncnc3c2cccc3)cc1C

InChI:

InChI=1/C15H12BrN3/c1-10-8-11(6-7-13(10)16)19-15-12-4-2-3-5-14(12)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)=68.2873 kcal/mol

Physical Properties
Molecular Weight: 314.186 g/mol	logS: -5.31686	SlogP: 4.44432	Reactive groups: 0

Topological Properties
Globularity: 0.0287359	Sterimol/B1: 2.27067	Sterimol/B2: 2.89945	Sterimol/B3: 3.46692
Sterimol/B4: 6.26702	Sterimol/L: 15.4505

Surface and Volume Properties
Accessible surface: 492.502	Positive charged surface: 250.653	Negative charged surface: 236.989	Volume: 260.75
Hydrophobic surface: 418.949	Hydrophilic surface: 73.553

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.