MMsINC Database Search


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MMsINC code: MMs01739353

Type: Neutral
Formula: C₁₄H₁₂BrN₃O₂

SMILES:

Brc1cc2[nH]c(nc2nc1C)-c1cccc(OC)c1O

InChI:

InChI=1/C14H12BrN3O2/c1-7-9(15)6-10-14(16-7)18-13(17-10)8-4-3-5-11(20-2)12(8)19/h3-6,19H,1-2H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4433 kcal/mol

Physical Properties
Molecular Weight: 334.173 g/mol	logS: -5.56137	SlogP: 3.41002	Reactive groups: 0

Topological Properties
Globularity: 0.00732488	Sterimol/B1: 2.38055	Sterimol/B2: 2.39742	Sterimol/B3: 2.50751
Sterimol/B4: 5.97487	Sterimol/L: 16.2462

Surface and Volume Properties
Accessible surface: 513.285	Positive charged surface: 296.285	Negative charged surface: 217.001	Volume: 264.875
Hydrophobic surface: 416.81	Hydrophilic surface: 96.475

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.