MMsINC Database Search


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MMsINC code: MMs00510691

Type: Neutral
Formula: C₁₉H₁₅BrN₂O₂

SMILES:

Brc1ccccc1OCc1ccc(cc1)C(=O)Nc1cccnc1

InChI:

InChI=1/C19H15BrN2O2/c20-17-5-1-2-6-18(17)24-13-14-7-9-15(10-8-14)19(23)22-16-4-3-11-21-12-16/h1-12H,13H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.816 kcal/mol

Physical Properties
Molecular Weight: 383.245 g/mol	logS: -5.0054	SlogP: 4.9418	Reactive groups: 0

Topological Properties
Globularity: 0.0347758	Sterimol/B1: 2.58836	Sterimol/B2: 3.31469	Sterimol/B3: 4.75118
Sterimol/B4: 5.23863	Sterimol/L: 20.3302

Surface and Volume Properties
Accessible surface: 613.066	Positive charged surface: 324.515	Negative charged surface: 288.551	Volume: 325.375
Hydrophobic surface: 555.595	Hydrophilic surface: 57.471

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.