MMsINC Database Search


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MMsINC code: MMs03348757

Type: Neutral
Formula: C₁₆H₁₃BrN₂O

SMILES:

BrC=1C=CC2=NC(=O)C(Nc3cccc(C)c3C)=C2C=1

InChI:

InChI=1/C16H13BrN2O/c1-9-4-3-5-13(10(9)2)18-15-12-8-11(17)6-7-14(12)19-16(15)20/h3-8H,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.176 kcal/mol

Physical Properties
Molecular Weight: 329.197 g/mol	logS: -5.67852	SlogP: 3.90814	Reactive groups: 0

Topological Properties
Globularity: 0.0825731	Sterimol/B1: 3.79047	Sterimol/B2: 4.14678	Sterimol/B3: 4.50213
Sterimol/B4: 5.01645	Sterimol/L: 14.4275

Surface and Volume Properties
Accessible surface: 515.848	Positive charged surface: 231.81	Negative charged surface: 284.037	Volume: 274.75
Hydrophobic surface: 435.504	Hydrophilic surface: 80.344

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.