MMsINC Database Search


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MMsINC code: MMs00693769

Type: Neutral
Formula: C₂₀H₁₅BrN₄

SMILES:

Brc1cc2c(nc(nc2-c2ccccc2)NCc2ncccc2)cc1

InChI:

InChI=1/C20H15BrN4/c21-15-9-10-18-17(12-15)19(14-6-2-1-3-7-14)25-20(24-18)23-13-16-8-4-5-11-22-16/h1-12H,13H2,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3681 kcal/mol

Physical Properties
Molecular Weight: 391.272 g/mol	logS: -6.68087	SlogP: 5.3328	Reactive groups: 0

Topological Properties
Globularity: 0.048182	Sterimol/B1: 2.57503	Sterimol/B2: 3.41665	Sterimol/B3: 3.77913
Sterimol/B4: 9.57448	Sterimol/L: 16.6446

Surface and Volume Properties
Accessible surface: 628.582	Positive charged surface: 330.81	Negative charged surface: 289.648	Volume: 337.125
Hydrophobic surface: 555.166	Hydrophilic surface: 73.416

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.