MMsINC Database Search


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MMsINC code: MMs01730741

Type: Neutral
Formula: C₁₆H₁₄BrN₃

SMILES:

Brc1cc2c(ncnc2Nc2ccccc2CC)cc1

InChI:

InChI=1/C16H14BrN3/c1-2-11-5-3-4-6-14(11)20-16-13-9-12(17)7-8-15(13)18-10-19-16/h3-10H,2H2,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1386 kcal/mol

Physical Properties
Molecular Weight: 328.213 g/mol	logS: -5.83208	SlogP: 4.69827	Reactive groups: 0

Topological Properties
Globularity: 0.0307355	Sterimol/B1: 2.20233	Sterimol/B2: 3.02164	Sterimol/B3: 3.33573
Sterimol/B4: 8.00245	Sterimol/L: 13.7844

Surface and Volume Properties
Accessible surface: 519.581	Positive charged surface: 261.698	Negative charged surface: 251.396	Volume: 279.875
Hydrophobic surface: 434.175	Hydrophilic surface: 85.406

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.