MMsINC Database Search


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MMsINC code: MMs01497411

Type: Neutral
Formula: C₁₉H₁₅BrN₂O

SMILES:

Brc1cc(cnc1)C(=O)NC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H15BrN2O/c20-17-11-16(12-21-13-17)19(23)22-18(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,18H,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4546 kcal/mol

Physical Properties
Molecular Weight: 367.246 g/mol	logS: -4.89906	SlogP: 4.459	Reactive groups: 0

Topological Properties
Globularity: 0.174048	Sterimol/B1: 2.24805	Sterimol/B2: 4.01697	Sterimol/B3: 4.04555
Sterimol/B4: 9.16025	Sterimol/L: 15.0583

Surface and Volume Properties
Accessible surface: 580.482	Positive charged surface: 276.417	Negative charged surface: 304.066	Volume: 319.375
Hydrophobic surface: 532.448	Hydrophilic surface: 48.034

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.