MMsINC Database Search


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MMsINC code: MMs00757807

Type: Neutral
Formula: C₁₆H₁₄BrN₃

SMILES:

Brc1cc2c(ncnc2Nc2ccc(cc2C)C)cc1

InChI:

InChI=1/C16H14BrN3/c1-10-3-5-14(11(2)7-10)20-16-13-8-12(17)4-6-15(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)=73.7394 kcal/mol

Physical Properties
Molecular Weight: 328.213 g/mol	logS: -5.79078	SlogP: 4.75274	Reactive groups: 0

Topological Properties
Globularity: 0.0207364	Sterimol/B1: 2.754	Sterimol/B2: 2.86864	Sterimol/B3: 4.3664
Sterimol/B4: 5.98413	Sterimol/L: 15.1737

Surface and Volume Properties
Accessible surface: 522.629	Positive charged surface: 267.897	Negative charged surface: 249.895	Volume: 281.25
Hydrophobic surface: 458.78	Hydrophilic surface: 63.849

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.