MMsINC Database Search


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MMsINC code: MMs01240338

Type: Neutral
Formula: C₁₇H₁₃BrN₂O₃

SMILES:

Brc1ccc(NC(=O)\C(=C\c2cc(OC)ccc2O)\C#N)cc1

InChI:

InChI=1/C17H13BrN2O3/c1-23-15-6-7-16(21)11(9-15)8-12(10-19)17(22)20-14-4-2-13(18)3-5-14/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)=94.4924 kcal/mol

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

Topological Properties
Globularity: 0.0339141	Sterimol/B1: 2.48527	Sterimol/B2: 2.777	Sterimol/B3: 3.85005
Sterimol/B4: 7.02414	Sterimol/L: 18.4373

Surface and Volume Properties
Accessible surface: 582.547	Positive charged surface: 292.368	Negative charged surface: 290.179	Volume: 306.75
Hydrophobic surface: 436.644	Hydrophilic surface: 145.903

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.