MMsINC Database Search


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MMsINC code: MMs01240327

Type: Neutral
Formula: C₁₈H₁₅BrN₂O₃

SMILES:

Brc1cc(\C=C(/C(=O)Nc2ccccc2OCC)\C#N)c(O)cc1

InChI:

InChI=1/C18H15BrN2O3/c1-2-24-17-6-4-3-5-15(17)21-18(23)13(11-20)9-12-10-14(19)7-8-16(12)22/h3-10,22H,2H2,1H3,(H,21,23)/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7688 kcal/mol

Physical Properties
Molecular Weight: 387.233 g/mol	logS: -5.35368	SlogP: 4.09908	Reactive groups: 0

Topological Properties
Globularity: 0.0118808	Sterimol/B1: 2.42646	Sterimol/B2: 2.68106	Sterimol/B3: 3.05751
Sterimol/B4: 8.84665	Sterimol/L: 15.7976

Surface and Volume Properties
Accessible surface: 604.017	Positive charged surface: 311.603	Negative charged surface: 292.414	Volume: 324.25
Hydrophobic surface: 451.34	Hydrophilic surface: 152.677

Pharmacophoric Properties
Hydrogen bond donors: 2	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.