MMsINC Database Search


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MMsINC code: MMs01240335

Type: Neutral
Formula: C₁₇H₁₃BrN₂O₃

SMILES:

Brc1cc(ccc1OC)\C=C(/C(=O)Nc1ccccc1O)\C#N

InChI:

InChI=1/C17H13BrN2O3/c1-23-16-7-6-11(9-13(16)18)8-12(10-19)17(22)20-14-4-2-3-5-15(14)21/h2-9,21H,1H3,(H,20,22)/b12-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.58 kcal/mol

Physical Properties
Molecular Weight: 373.206 g/mol	logS: -5.02647	SlogP: 3.70898	Reactive groups: 0

Topological Properties
Globularity: 0.0996524	Sterimol/B1: 2.31432	Sterimol/B2: 2.64432	Sterimol/B3: 4.88919
Sterimol/B4: 9.58552	Sterimol/L: 14.4867

Surface and Volume Properties
Accessible surface: 576.952	Positive charged surface: 311.166	Negative charged surface: 265.786	Volume: 304.75
Hydrophobic surface: 440.571	Hydrophilic surface: 136.381

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.