MMsINC Database Search


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MMsINC code: MMs02430590

Type: Neutral
Formula: C₁₆H₁₂BrN₃O

SMILES:

Brc1cc2c([nH]cc2\C=N/N=C/c2ccccc2O)cc1

InChI:

InChI=1/C16H12BrN3O/c17-13-5-6-15-14(7-13)12(8-18-15)10-20-19-9-11-3-1-2-4-16(11)21/h1-10,18,21H/b19-9+,20-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2295 kcal/mol

Physical Properties
Molecular Weight: 342.196 g/mol	logS: -4.51124	SlogP: 4.089	Reactive groups: 0

Topological Properties
Globularity: 0.0478337	Sterimol/B1: 2.14405	Sterimol/B2: 4.26616	Sterimol/B3: 4.48535
Sterimol/B4: 4.75781	Sterimol/L: 16.7391

Surface and Volume Properties
Accessible surface: 537.078	Positive charged surface: 269.338	Negative charged surface: 262.089	Volume: 284
Hydrophobic surface: 410.262	Hydrophilic surface: 126.816

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.