MMsINC Database Search


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MMsINC code: MMs01373335

Type: Neutral
Formula: C₁₈H₁₅BrN₂O₂

SMILES:

Brc1cc(\C=C(/C(=O)NC(C)c2ccccc2)\C#N)c(O)cc1

InChI:

InChI=1/C18H15BrN2O2/c1-12(13-5-3-2-4-6-13)21-18(23)15(11-20)9-14-10-16(19)7-8-17(14)22/h2-10,12,22H,1H3,(H,21,23)/b15-9+/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2492 kcal/mol

Physical Properties
Molecular Weight: 371.234 g/mol	logS: -5.24734	SlogP: 4.03458	Reactive groups: 0

Topological Properties
Globularity: 0.0633433	Sterimol/B1: 2.00953	Sterimol/B2: 2.81438	Sterimol/B3: 5.33528
Sterimol/B4: 6.65938	Sterimol/L: 16.4998

Surface and Volume Properties
Accessible surface: 588.344	Positive charged surface: 272.314	Negative charged surface: 316.031	Volume: 316.875
Hydrophobic surface: 445.014	Hydrophilic surface: 143.33

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.