MMsINC Database Search


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MMsINC code: MMs03686734

Type: Neutral
Formula: C₁₆H₁₂BrN₃O₂

SMILES:

BrC=1C=CC2=NC(=O)C(Nc3ccc(cc3)/C(=N/O)/C)=C2C=1

InChI:

InChI=1/C16H12BrN3O2/c1-9(20-22)10-2-5-12(6-3-10)18-15-13-8-11(17)4-7-14(13)19-16(15)21/h2-8,22H,1H3,(H,18,19,21)/b20-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.521 kcal/mol

Physical Properties
Molecular Weight: 358.195 g/mol	logS: -5.17162	SlogP: 3.4895	Reactive groups: 0

Topological Properties
Globularity: 0.0722067	Sterimol/B1: 2.89063	Sterimol/B2: 3.96762	Sterimol/B3: 4.55602
Sterimol/B4: 5.63936	Sterimol/L: 15.3804

Surface and Volume Properties
Accessible surface: 546.713	Positive charged surface: 257.618	Negative charged surface: 289.095	Volume: 287.75
Hydrophobic surface: 384.652	Hydrophilic surface: 162.061

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.