MMsINC Database Search


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MMsINC code: MMs02558131

Type: Neutral
Formula: C₂₀H₁₄BrN₃O

SMILES:

Brc1cc2c(ncnc2Nc2ccc(Oc3ccccc3)cc2)cc1

InChI:

InChI=1/C20H14BrN3O/c21-14-6-11-19-18(12-14)20(23-13-22-19)24-15-7-9-17(10-8-15)25-16-4-2-1-3-5-16/h1-13H,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9894 kcal/mol

Physical Properties
Molecular Weight: 392.256 g/mol	logS: -6.9391	SlogP: 5.9282	Reactive groups: 0

Topological Properties
Globularity: 0.0516239	Sterimol/B1: 2.34704	Sterimol/B2: 4.83332	Sterimol/B3: 5.37474
Sterimol/B4: 5.89737	Sterimol/L: 18.4418

Surface and Volume Properties
Accessible surface: 607.408	Positive charged surface: 302.089	Negative charged surface: 300.071	Volume: 330.875
Hydrophobic surface: 534.454	Hydrophilic surface: 72.954

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.