MMsINC Database Search


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MMsINC code: MMs01240325

Type: Neutral
Formula: C₁₇H₁₃BrN₂O₃

SMILES:

Brc1cc(\C=C(/C(=O)Nc2ccccc2OC)\C#N)c(O)cc1

InChI:

InChI=1/C17H13BrN2O3/c1-23-16-5-3-2-4-14(16)20-17(22)12(10-19)8-11-9-13(18)6-7-15(11)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)=102.109 kcal/mol

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

Topological Properties
Globularity: 0.0103218	Sterimol/B1: 2.40239	Sterimol/B2: 3.0263	Sterimol/B3: 3.14713
Sterimol/B4: 7.42529	Sterimol/L: 16.178

Surface and Volume Properties
Accessible surface: 577.292	Positive charged surface: 297.033	Negative charged surface: 280.259	Volume: 306.875
Hydrophobic surface: 443.994	Hydrophilic surface: 133.298

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.