MMsINC Database Search


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MMsINC code: MMs00586908

Type: Neutral
Formula: C₁₆H₁₄BrN₃O

SMILES:

Brc1cc2c(ncnc2Nc2ccccc2OCC)cc1

InChI:

InChI=1/C16H14BrN3O/c1-2-21-15-6-4-3-5-14(15)20-16-12-9-11(17)7-8-13(12)18-10-19-16/h3-10H,2H2,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.382 kcal/mol

Physical Properties
Molecular Weight: 344.212 g/mol	logS: -5.53398	SlogP: 4.5346	Reactive groups: 0

Topological Properties
Globularity: 0.0228007	Sterimol/B1: 2.38678	Sterimol/B2: 3.1289	Sterimol/B3: 3.45089
Sterimol/B4: 8.66184	Sterimol/L: 13.5794

Surface and Volume Properties
Accessible surface: 543.372	Positive charged surface: 294.021	Negative charged surface: 244.629	Volume: 286.375
Hydrophobic surface: 451.646	Hydrophilic surface: 91.726

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

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Ions/Tautomers related molecules: no related molecules available.