MMsINC Database Search


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MMsINC code: MMs00757809

Type: Neutral
Formula: C₁₆H₁₄BrN₃O

SMILES:

Brc1cc2c(ncnc2Nc2cc(ccc2OC)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1726 kcal/mol

Physical Properties
Molecular Weight: 344.212 g/mol	logS: -5.68069	SlogP: 4.45292	Reactive groups: 0

Topological Properties
Globularity: 0.0236082	Sterimol/B1: 2.11746	Sterimol/B2: 2.63379	Sterimol/B3: 3.26351
Sterimol/B4: 8.84088	Sterimol/L: 14.1318

Surface and Volume Properties
Accessible surface: 534.016	Positive charged surface: 304.562	Negative charged surface: 224.575	Volume: 287.5
Hydrophobic surface: 459.33	Hydrophilic surface: 74.686

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.