MMsINC Database Search


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MMsINC code: MMs02190053

Type: Neutral
Formula: C₁₃H₁₁BrN₂O

SMILES:

Brc1cc(\C=N\c2nc(ccc2)C)c(O)cc1

InChI:

InChI=1/C13H11BrN2O/c1-9-3-2-4-13(16-9)15-8-10-7-11(14)5-6-12(10)17/h2-8,17H,1H3/b15-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9932 kcal/mol

Physical Properties
Molecular Weight: 291.148 g/mol	logS: -3.40457	SlogP: 3.60872	Reactive groups: 0

Topological Properties
Globularity: 0.00651275	Sterimol/B1: 2.15066	Sterimol/B2: 2.50215	Sterimol/B3: 3.10078
Sterimol/B4: 6.29356	Sterimol/L: 14.1721

Surface and Volume Properties
Accessible surface: 484.017	Positive charged surface: 249.925	Negative charged surface: 234.091	Volume: 240.875
Hydrophobic surface: 416.726	Hydrophilic surface: 67.291

Pharmacophoric Properties
Hydrogen bond donors: 1	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.