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MMsINC code: MMs00697053

Type: Neutral
Formula: C₁₈H₁₈BrN₃O

SMILES:

Brc1cc2c(ncnc2Nc2ccc(OCCCC)cc2)cc1

InChI:

InChI=1/C18H18BrN3O/c1-2-3-10-23-15-7-5-14(6-8-15)22-18-16-11-13(19)4-9-17(16)20-12-21-18/h4-9,11-12H,2-3,10H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3851 kcal/mol

Physical Properties
Molecular Weight: 372.266 g/mol	logS: -6.25097	SlogP: 5.3148	Reactive groups: 0

Topological Properties
Globularity: 0.0136984	Sterimol/B1: 2.72111	Sterimol/B2: 3.09422	Sterimol/B3: 4.96829
Sterimol/B4: 5.54807	Sterimol/L: 19.943

Surface and Volume Properties
Accessible surface: 613.711	Positive charged surface: 352.217	Negative charged surface: 256.085	Volume: 323.125
Hydrophobic surface: 511.766	Hydrophilic surface: 101.945

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.