MMsINC Database Search


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MMsINC code: MMs02980773

Type: Neutral
Formula: C₁₈H₁₅BrN₂O₃

SMILES:

Brc1cc(\C=C(/C(=O)NCc2ccc(OC)cc2)\C#N)c(O)cc1

InChI:

InChI=1/C18H15BrN2O3/c1-24-16-5-2-12(3-6-16)11-21-18(23)14(10-20)8-13-9-15(19)4-7-17(13)22/h2-9,22H,11H2,1H3,(H,21,23)/b14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6313 kcal/mol

Physical Properties
Molecular Weight: 387.233 g/mol	logS: -4.97051	SlogP: 3.65308	Reactive groups: 0

Topological Properties
Globularity: 0.0492367	Sterimol/B1: 2.22878	Sterimol/B2: 4.56504	Sterimol/B3: 5.04596
Sterimol/B4: 5.65804	Sterimol/L: 18.401

Surface and Volume Properties
Accessible surface: 616.015	Positive charged surface: 325.09	Negative charged surface: 290.924	Volume: 324
Hydrophobic surface: 463.481	Hydrophilic surface: 152.534

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.