MMsINC Database Search


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MMsINC code: MMs00589361

Type: Neutral
Formula: C₁₆H₁₄BrN₃

SMILES:

Brc1cc2c(ncnc2Nc2c(cccc2C)C)cc1

InChI:

InChI=1/C16H14BrN3/c1-10-4-3-5-11(2)15(10)20-16-13-8-12(17)6-7-14(13)18-9-19-16/h3-9H,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6163 kcal/mol

Physical Properties
Molecular Weight: 328.213 g/mol	logS: -5.47733	SlogP: 4.75274	Reactive groups: 0

Topological Properties
Globularity: 0.133398	Sterimol/B1: 2.21603	Sterimol/B2: 3.04602	Sterimol/B3: 4.95669
Sterimol/B4: 6.78164	Sterimol/L: 14.2002

Surface and Volume Properties
Accessible surface: 512.43	Positive charged surface: 258.46	Negative charged surface: 249.705	Volume: 281.25
Hydrophobic surface: 452.402	Hydrophilic surface: 60.028

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.