MMsINC Database Search


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MMsINC code: MMs00072131

Type: Neutral
Formula: C₁₆H₁₅BrN₄

SMILES:

Brc1cc2c(ncnc2Nc2ccc(N(C)C)cc2)cc1

InChI:

InChI=1/C16H15BrN4/c1-21(2)13-6-4-12(5-7-13)20-16-14-9-11(17)3-8-15(14)18-10-19-16/h3-10H,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8973 kcal/mol

Physical Properties
Molecular Weight: 343.228 g/mol	logS: -5.0838	SlogP: 4.2019	Reactive groups: 0

Topological Properties
Globularity: 0.0210917	Sterimol/B1: 2.50025	Sterimol/B2: 3.46508	Sterimol/B3: 3.4899
Sterimol/B4: 6.54417	Sterimol/L: 16.4985

Surface and Volume Properties
Accessible surface: 539.571	Positive charged surface: 324.716	Negative charged surface: 209.674	Volume: 293
Hydrophobic surface: 467.329	Hydrophilic surface: 72.242

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.