MMsINC Database Search


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MMsINC code: MMs00295957

Type: Neutral
Formula: C₁₉H₁₆BrN₃O

SMILES:

Brc1cc(\C=C(/C#N)\c2[nH]c3cc(ccc3n2)C)c(OCC)cc1

InChI:

InChI=1/C19H16BrN3O/c1-3-24-18-7-5-15(20)10-13(18)9-14(11-21)19-22-16-6-4-12(2)8-17(16)23-19/h4-10H,3H2,1-2H3,(H,22,23)/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1888 kcal/mol

Physical Properties
Molecular Weight: 382.261 g/mol	logS: -6.21254	SlogP: 5.0967	Reactive groups: 0

Topological Properties
Globularity: 0.0225799	Sterimol/B1: 2.09971	Sterimol/B2: 2.74867	Sterimol/B3: 3.47254
Sterimol/B4: 10.3215	Sterimol/L: 16.7894

Surface and Volume Properties
Accessible surface: 620.234	Positive charged surface: 326.495	Negative charged surface: 293.739	Volume: 330.625
Hydrophobic surface: 509.499	Hydrophilic surface: 110.735

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.