MMsINC Database Search


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MMsINC code: MMs00072129

Type: Neutral
Formula: C₁₆H₁₂BrN₃O

SMILES:

Brc1cc2c(ncnc2Nc2ccc(cc2)C(=O)C)cc1

InChI:

InChI=1/C16H12BrN3O/c1-10(21)11-2-5-13(6-3-11)20-16-14-8-12(17)4-7-15(14)18-9-19-16/h2-9H,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9129 kcal/mol

Physical Properties
Molecular Weight: 342.196 g/mol	logS: -5.46866	SlogP: 4.3385	Reactive groups: 0

Topological Properties
Globularity: 0.0202959	Sterimol/B1: 2.60971	Sterimol/B2: 3.15543	Sterimol/B3: 3.89774
Sterimol/B4: 5.93602	Sterimol/L: 16.3226

Surface and Volume Properties
Accessible surface: 526.834	Positive charged surface: 257.686	Negative charged surface: 264.967	Volume: 280.375
Hydrophobic surface: 411.57	Hydrophilic surface: 115.264

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.