MMsINC Database Search


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MMsINC code: MMs02661584

Type: Neutral
Formula: C₁₆H₁₁BrN₂O

SMILES:

Brc1ccc(cc1)C(=O)Nc1c2ncccc2ccc1

InChI:

InChI=1/C16H11BrN2O/c17-13-8-6-12(7-9-13)16(20)19-14-5-1-3-11-4-2-10-18-15(11)14/h1-10H,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3158 kcal/mol

Physical Properties
Molecular Weight: 327.181 g/mol	logS: -5.0338	SlogP: 4.2496	Reactive groups: 0

Topological Properties
Globularity: 0.0117831	Sterimol/B1: 2.18769	Sterimol/B2: 2.54925	Sterimol/B3: 2.92095
Sterimol/B4: 7.39698	Sterimol/L: 16.2518

Surface and Volume Properties
Accessible surface: 511.521	Positive charged surface: 240.234	Negative charged surface: 265.751	Volume: 269.625
Hydrophobic surface: 464.448	Hydrophilic surface: 47.073

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.