MMsINC Database Search


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MMsINC code: MMs01255273

Type: Neutral
Formula: C₁₅H₁₂BrN₃O₂

SMILES:

Brc1ccc(OC)cc1C(=O)Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C15H12BrN3O2/c1-21-9-6-7-11(16)10(8-9)14(20)19-15-17-12-4-2-3-5-13(12)18-15/h2-8H,1H3,(H2,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8099 kcal/mol

Physical Properties
Molecular Weight: 346.184 g/mol	logS: -5.51708	SlogP: 3.5863	Reactive groups: 0

Topological Properties
Globularity: 0.0024981	Sterimol/B1: 2.37433	Sterimol/B2: 2.37479	Sterimol/B3: 2.62254
Sterimol/B4: 7.40524	Sterimol/L: 16.5765

Surface and Volume Properties
Accessible surface: 531.799	Positive charged surface: 290.155	Negative charged surface: 241.644	Volume: 276.375
Hydrophobic surface: 440.821	Hydrophilic surface: 90.978

Pharmacophoric Properties
Hydrogen bond donors: 3	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.