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MMsINC code: MMs00589619

Type: Neutral
Formula: C₁₆H₁₄BrN₃

SMILES:

Brc1cc2c(ncnc2N(Cc2ccccc2)C)cc1

InChI:

InChI=1/C16H14BrN3/c1-20(10-12-5-3-2-4-6-12)16-14-9-13(17)7-8-15(14)18-11-19-16/h2-9,11H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0443 kcal/mol

Physical Properties
Molecular Weight: 328.213 g/mol	logS: -5.23138	SlogP: 4.2951	Reactive groups: 0

Topological Properties
Globularity: 0.0765381	Sterimol/B1: 2.28511	Sterimol/B2: 3.79429	Sterimol/B3: 4.71278
Sterimol/B4: 7.41159	Sterimol/L: 14.3333

Surface and Volume Properties
Accessible surface: 517.914	Positive charged surface: 285.588	Negative charged surface: 228.432	Volume: 283.125
Hydrophobic surface: 452.165	Hydrophilic surface: 65.749

Pharmacophoric Properties
Hydrogen bond donors: 0	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.