MMsINC Database Search


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MMsINC code: MMs03186098

Type: Neutral
Formula: C₁₉H₁₆BrN₃O

SMILES:

Brc1cc(\C=C(\C#N)/c2[nH]c3c(n2)cccc3)c(OC(C)C)cc1

InChI:

InChI=1/C19H16BrN3O/c1-12(2)24-18-8-7-15(20)10-13(18)9-14(11-21)19-22-16-5-3-4-6-17(16)23-19/h3-10,12H,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)=94.4232 kcal/mol

Physical Properties
Molecular Weight: 382.261 g/mol	logS: -6.06583	SlogP: 5.17678	Reactive groups: 0

Topological Properties
Globularity: 0.128856	Sterimol/B1: 2.15119	Sterimol/B2: 5.79915	Sterimol/B3: 6.07561
Sterimol/B4: 6.89304	Sterimol/L: 15.209

Surface and Volume Properties
Accessible surface: 582.639	Positive charged surface: 304.391	Negative charged surface: 278.248	Volume: 330.375
Hydrophobic surface: 444.582	Hydrophilic surface: 138.057

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.