MMsINC Database Search


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MMsINC code: MMs01084862

Type: Neutral
Formula: C₁₄H₉BrN₂O₂

SMILES:

Brc1cc(C(=O)Nc2ccc(cc2)C#N)c(O)cc1

InChI:

InChI=1/C14H9BrN2O2/c15-10-3-6-13(18)12(7-10)14(19)17-11-4-1-9(8-16)2-5-11/h1-7,18H,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3403 kcal/mol

Physical Properties
Molecular Weight: 317.142 g/mol	logS: -4.43424	SlogP: 3.27868	Reactive groups: 0

Topological Properties
Globularity: 0.0134872	Sterimol/B1: 2.35144	Sterimol/B2: 2.89996	Sterimol/B3: 3.20993
Sterimol/B4: 6.36098	Sterimol/L: 16.1725

Surface and Volume Properties
Accessible surface: 499.801	Positive charged surface: 218.868	Negative charged surface: 280.933	Volume: 250.875
Hydrophobic surface: 346.578	Hydrophilic surface: 153.223

Pharmacophoric Properties
Hydrogen bond donors: 2	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.