MMsINC Database Search


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MMsINC code: MMs00584121

Type: Neutral
Formula: C₁₅H₁₂BrN₃O

SMILES:

Brc1cc2c(ncnc2Nc2ccccc2OC)cc1

InChI:

InChI=1/C15H12BrN3O/c1-20-14-5-3-2-4-13(14)19-15-11-8-10(16)6-7-12(11)17-9-18-15/h2-9H,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.597 kcal/mol

Physical Properties
Molecular Weight: 330.185 g/mol	logS: -5.20677	SlogP: 4.1445	Reactive groups: 0

Topological Properties
Globularity: 0.0178389	Sterimol/B1: 2.33581	Sterimol/B2: 3.30863	Sterimol/B3: 3.3134
Sterimol/B4: 7.64565	Sterimol/L: 13.7385

Surface and Volume Properties
Accessible surface: 512.92	Positive charged surface: 283.451	Negative charged surface: 223.617	Volume: 268.625
Hydrophobic surface: 437.505	Hydrophilic surface: 75.415

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.