MMsINC Database Search


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MMsINC code: MMs01944226

Type: Neutral
Formula: C₁₆H₁₄BrN₃O

SMILES:

Brc1cc2c([nH]c(C(=O)NCc3ncccc3)c2C)cc1

InChI:

InChI=1/C16H14BrN3O/c1-10-13-8-11(17)5-6-14(13)20-15(10)16(21)19-9-12-4-2-3-7-18-12/h2-8,20H,9H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.636 kcal/mol

Physical Properties
Molecular Weight: 344.212 g/mol	logS: -3.88737	SlogP: 3.83022	Reactive groups: 0

Topological Properties
Globularity: 0.0405258	Sterimol/B1: 2.03854	Sterimol/B2: 3.55468	Sterimol/B3: 3.67438
Sterimol/B4: 7.38978	Sterimol/L: 17.5318

Surface and Volume Properties
Accessible surface: 553.173	Positive charged surface: 288.045	Negative charged surface: 259.727	Volume: 290.25
Hydrophobic surface: 475.456	Hydrophilic surface: 77.717

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.