MMsINC Database Search


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MMsINC code: MMs01240321

Type: Neutral
Formula: C₁₆H₁₀BrClN₂O₂

SMILES:

Brc1cc(\C=C(/C(=O)Nc2ccccc2Cl)\C#N)c(O)cc1

InChI:

InChI=1/C16H10BrClN2O2/c17-12-5-6-15(21)10(8-12)7-11(9-19)16(22)20-14-4-2-1-3-13(14)18/h1-8,21H,(H,20,22)/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0464 kcal/mol

Physical Properties
Molecular Weight: 377.625 g/mol	logS: -5.71038	SlogP: 4.35378	Reactive groups: 0

Topological Properties
Globularity: 0.0386277	Sterimol/B1: 3.02779	Sterimol/B2: 3.2262	Sterimol/B3: 4.51188
Sterimol/B4: 6.03278	Sterimol/L: 16.4948

Surface and Volume Properties
Accessible surface: 558.087	Positive charged surface: 216.916	Negative charged surface: 341.171	Volume: 297.125
Hydrophobic surface: 431.918	Hydrophilic surface: 126.169

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.