MMsINC Database Search


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MMsINC code: MMs01240323

Type: Neutral
Formula: C₁₆H₁₁BrN₂O₃

SMILES:

Brc1cc(\C=C(/C(=O)Nc2ccccc2O)\C#N)c(O)cc1

InChI:

InChI=1/C16H11BrN2O3/c17-12-5-6-14(20)10(8-12)7-11(9-18)16(22)19-13-3-1-2-4-15(13)21/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)=84.6587 kcal/mol

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

Topological Properties
Globularity: 0.0456249	Sterimol/B1: 2.98386	Sterimol/B2: 3.19468	Sterimol/B3: 4.24217
Sterimol/B4: 6.09053	Sterimol/L: 16.4777

Surface and Volume Properties
Accessible surface: 552.812	Positive charged surface: 252.151	Negative charged surface: 300.661	Volume: 290.375
Hydrophobic surface: 376.518	Hydrophilic surface: 176.294

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.