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MMsINC code: MMs00860104

Type: Neutral
Formula: C₁₉H₁₉BrN₄

SMILES:

Brc1cc2c(ncnc2Nc2ccc(N3CCCCC3)cc2)cc1

InChI:

InChI=1/C19H19BrN4/c20-14-4-9-18-17(12-14)19(22-13-21-18)23-15-5-7-16(8-6-15)24-10-2-1-3-11-24/h4-9,12-13H,1-3,10-11H2,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.64 kcal/mol

Physical Properties
Molecular Weight: 383.293 g/mol	logS: -5.83795	SlogP: 5.1262	Reactive groups: 0

Topological Properties
Globularity: 0.0325148	Sterimol/B1: 3.11566	Sterimol/B2: 3.49303	Sterimol/B3: 4.0541
Sterimol/B4: 5.90069	Sterimol/L: 18.3546

Surface and Volume Properties
Accessible surface: 598.11	Positive charged surface: 353.914	Negative charged surface: 239.615	Volume: 333.125
Hydrophobic surface: 515.844	Hydrophilic surface: 82.266

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.