MMsINC Database Search


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MMsINC code: MMs03044746

Type: Neutral
Formula: C₁₉H₁₉BrN₄

SMILES:

Brc1ccccc1-n1nc(c2CCCCNc12)Cc1ncccc1

InChI:

InChI=1/C19H19BrN4/c20-16-9-1-2-10-18(16)24-19-15(8-4-6-12-22-19)17(23-24)13-14-7-3-5-11-21-14/h1-3,5,7,9-11,22H,4,6,8,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.76 kcal/mol

Physical Properties
Molecular Weight: 383.293 g/mol	logS: -4.17494	SlogP: 4.36874	Reactive groups: 0

Topological Properties
Globularity: 0.122597	Sterimol/B1: 3.06863	Sterimol/B2: 4.57517	Sterimol/B3: 4.62404
Sterimol/B4: 7.34663	Sterimol/L: 14.1706

Surface and Volume Properties
Accessible surface: 573.683	Positive charged surface: 357.701	Negative charged surface: 215.982	Volume: 333.25
Hydrophobic surface: 551.077	Hydrophilic surface: 22.606

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.