MMsINC Database Search


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MMsINC code: MMs00697051

Type: Neutral
Formula: C₁₈H₁₈BrN₃O

SMILES:

Brc1cc2c(ncnc2Nc2ccccc2OCCCC)cc1

InChI:

InChI=1/C18H18BrN3O/c1-2-3-10-23-17-7-5-4-6-16(17)22-18-14-11-13(19)8-9-15(14)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)=83.1758 kcal/mol

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

Topological Properties
Globularity: 0.0224722	Sterimol/B1: 2.60793	Sterimol/B2: 3.51517	Sterimol/B3: 4.43163
Sterimol/B4: 8.86194	Sterimol/L: 16.2349

Surface and Volume Properties
Accessible surface: 604.833	Positive charged surface: 345.393	Negative charged surface: 254.718	Volume: 323.5
Hydrophobic surface: 513.122	Hydrophilic surface: 91.711

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.