MMsINC Database Search


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MMsINC code: MMs01859965

Type: Neutral
Formula: C₁₇H₁₀BrNO₃

SMILES:

Brc1ccc(cc1)C1=COc2c(ccc(OCC#N)c2)C1=O

InChI:

InChI=1/C17H10BrNO3/c18-12-3-1-11(2-4-12)15-10-22-16-9-13(21-8-7-19)5-6-14(16)17(15)20/h1-6,9-10H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5924 kcal/mol

Physical Properties
Molecular Weight: 356.175 g/mol	logS: -5.77742	SlogP: 3.96768	Reactive groups: 1

Topological Properties
Globularity: 0.0215249	Sterimol/B1: 2.097	Sterimol/B2: 2.78219	Sterimol/B3: 3.48875
Sterimol/B4: 4.85046	Sterimol/L: 19.8899

Surface and Volume Properties
Accessible surface: 544.177	Positive charged surface: 236.457	Negative charged surface: 307.72	Volume: 286.375
Hydrophobic surface: 412.875	Hydrophilic surface: 131.302

Pharmacophoric Properties
Hydrogen bond donors: 0	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.