MMsINC Database Search


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MMsINC code: MMs01137945

Type: Neutral
Formula: C₂₀H₁₆BrN₃O

SMILES:

Brc1ccccc1-n1ccc(C#N)c1C(=O)NCCc1ccccc1

InChI:

InChI=1/C20H16BrN3O/c21-17-8-4-5-9-18(17)24-13-11-16(14-22)19(24)20(25)23-12-10-15-6-2-1-3-7-15/h1-9,11,13H,10,12H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.472 kcal/mol

Physical Properties
Molecular Weight: 394.272 g/mol	logS: -5.11571	SlogP: 4.08395	Reactive groups: 0

Topological Properties
Globularity: 0.0795906	Sterimol/B1: 3.91433	Sterimol/B2: 4.69626	Sterimol/B3: 5.7314
Sterimol/B4: 7.33786	Sterimol/L: 15.5978

Surface and Volume Properties
Accessible surface: 617.31	Positive charged surface: 307.042	Negative charged surface: 310.268	Volume: 342.75
Hydrophobic surface: 506.281	Hydrophilic surface: 111.029

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.