MMsINC Database Search


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MMsINC code: MMs00123366

Type: Neutral
Formula: C₁₆H₁₁BrN₂O

SMILES:

Brc1ccc(cc1)C(=O)Nc1cc2ncccc2cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9969 kcal/mol

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

Topological Properties
Globularity: 0.0134041	Sterimol/B1: 2.50741	Sterimol/B2: 2.71456	Sterimol/B3: 3.63229
Sterimol/B4: 4.12735	Sterimol/L: 17.9322

Surface and Volume Properties
Accessible surface: 514.056	Positive charged surface: 240.257	Negative charged surface: 268.392	Volume: 270.125
Hydrophobic surface: 455.472	Hydrophilic surface: 58.584

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.