MMsINC Database Search


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MMsINC code: MMs03955290

Type: Neutral
Formula: C₁₉H₁₇BrN₄O₂

SMILES:

Brc1cc2[nH]c(nc2nc1)/C(=C/c1cc(OCC)c(OCC)cc1)/C#N

InChI:

InChI=1/C19H17BrN4O2/c1-3-25-16-6-5-12(8-17(16)26-4-2)7-13(10-21)18-23-15-9-14(20)11-22-19(15)24-18/h5-9,11H,3-4H2,1-2H3,(H,22,23,24)/b13-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.704 kcal/mol

Physical Properties
Molecular Weight: 413.275 g/mol	logS: -6.09513	SlogP: 4.58198	Reactive groups: 0

Topological Properties
Globularity: 0.0173853	Sterimol/B1: 2.53723	Sterimol/B2: 2.59271	Sterimol/B3: 3.59595
Sterimol/B4: 8.9499	Sterimol/L: 20.1516

Surface and Volume Properties
Accessible surface: 664.732	Positive charged surface: 383.16	Negative charged surface: 281.571	Volume: 350.375
Hydrophobic surface: 492.959	Hydrophilic surface: 171.773

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.