MMsINC Database Search


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MMsINC code: MMs01114891

Type: Neutral
Formula: C₁₆H₁₁BrN₂O₃

SMILES:

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

InChI:

InChI=1/C16H11BrN2O3/c17-12-1-6-15(21)10(8-12)7-11(9-18)16(22)19-13-2-4-14(20)5-3-13/h1-8,20-21H,(H,19,22)/b11-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1841 kcal/mol

Physical Properties
Molecular Weight: 359.179 g/mol	logS: -4.61414	SlogP: 3.40598	Reactive groups: 0

Topological Properties
Globularity: 0.0843971	Sterimol/B1: 3.86551	Sterimol/B2: 4.10481	Sterimol/B3: 5.65905
Sterimol/B4: 5.97843	Sterimol/L: 13.8947

Surface and Volume Properties
Accessible surface: 540.144	Positive charged surface: 256.437	Negative charged surface: 283.707	Volume: 286.375
Hydrophobic surface: 352.31	Hydrophilic surface: 187.834

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.