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MMsINC code: MMs00825819

Type: Neutral
Formula: C₁₄H₁₂BrN₃O₂

SMILES:

Brc1cc(C(=O)N\N=C(\C)/c2cccnc2)c(O)cc1

InChI:

InChI=1/C14H12BrN3O2/c1-9(10-3-2-6-16-8-10)17-18-14(20)12-7-11(15)4-5-13(12)19/h2-8,19H,1H3,(H,18,20)/b17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7362 kcal/mol

Physical Properties
Molecular Weight: 334.173 g/mol	logS: -3.31461	SlogP: 2.7037	Reactive groups: 0

Topological Properties
Globularity: 0.0045048	Sterimol/B1: 2.24246	Sterimol/B2: 2.52208	Sterimol/B3: 3.32322
Sterimol/B4: 6.49163	Sterimol/L: 16.4258

Surface and Volume Properties
Accessible surface: 524.021	Positive charged surface: 268.798	Negative charged surface: 255.223	Volume: 270.5
Hydrophobic surface: 413.531	Hydrophilic surface: 110.49

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.