MMsINC Database Search


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MMsINC code: MMs01116272

Type: Neutral
Formula: C₁₆H₁₃BrN₂O₂

SMILES:

Brc1cc(C(=O)N\N=C/C=C/c2ccccc2)c(O)cc1

InChI:

InChI=1/C16H13BrN2O2/c17-13-8-9-15(20)14(11-13)16(21)19-18-10-4-7-12-5-2-1-3-6-12/h1-11,20H,(H,19,21)/b7-4+,18-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.934 kcal/mol

Physical Properties
Molecular Weight: 345.196 g/mol	logS: -4.77241	SlogP: 3.5837	Reactive groups: 0

Topological Properties
Globularity: 0.00130044	Sterimol/B1: 2.11994	Sterimol/B2: 2.2178	Sterimol/B3: 3.95295
Sterimol/B4: 7.24332	Sterimol/L: 16.1745

Surface and Volume Properties
Accessible surface: 550.416	Positive charged surface: 240.86	Negative charged surface: 309.556	Volume: 288.625
Hydrophobic surface: 428.668	Hydrophilic surface: 121.748

Pharmacophoric Properties
Hydrogen bond donors: 2	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.