MMsINC Database Search


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MMsINC code: MMs00295303

Type: Neutral
Formula: C₁₉H₁₆BrN₃O

SMILES:

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

InChI:

InChI=1/C19H16BrN3O/c1-2-9-24-18-8-7-15(20)11-13(18)10-14(12-21)19-22-16-5-3-4-6-17(16)23-19/h3-8,10-11H,2,9H2,1H3,(H,22,23)/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3823 kcal/mol

Physical Properties
Molecular Weight: 382.261 g/mol	logS: -5.94039	SlogP: 5.17838	Reactive groups: 0

Topological Properties
Globularity: 0.0270763	Sterimol/B1: 2.56059	Sterimol/B2: 2.96322	Sterimol/B3: 3.29485
Sterimol/B4: 10.9377	Sterimol/L: 16.2644

Surface and Volume Properties
Accessible surface: 626.54	Positive charged surface: 328.674	Negative charged surface: 297.866	Volume: 333.5
Hydrophobic surface: 515.871	Hydrophilic surface: 110.669

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.