MMsINC Database Search


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MMsINC code: MMs01330634

Type: Neutral
Formula: C₁₅H₉BrN₂O₃

SMILES:

Brc1cc(ccc1)C(=O)N1C(=O)c2c(cccc2N)C1=O

InChI:

InChI=1/C15H9BrN2O3/c16-9-4-1-3-8(7-9)13(19)18-14(20)10-5-2-6-11(17)12(10)15(18)21/h1-7H,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9152 kcal/mol

Physical Properties
Molecular Weight: 345.152 g/mol	logS: -4.90121	SlogP: 2.4677	Reactive groups: 0

Topological Properties
Globularity: 0.0532824	Sterimol/B1: 2.35277	Sterimol/B2: 3.33904	Sterimol/B3: 5.23283
Sterimol/B4: 6.17982	Sterimol/L: 15.0382

Surface and Volume Properties
Accessible surface: 500.252	Positive charged surface: 227.753	Negative charged surface: 272.498	Volume: 262.75
Hydrophobic surface: 354.613	Hydrophilic surface: 145.639

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.