MMsINC Database Search


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MMsINC code: MMs02198293

Type: Neutral
Formula: C₁₄H₁₂BrN₃O

SMILES:

Brc1cc2[nH]c(nc2nc1C)-c1ccc(OC)cc1

InChI:

InChI=1/C14H12BrN3O/c1-8-11(15)7-12-14(16-8)18-13(17-12)9-3-5-10(19-2)6-4-9/h3-7H,1-2H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7646 kcal/mol

Physical Properties
Molecular Weight: 318.174 g/mol	logS: -5.92332	SlogP: 3.70442	Reactive groups: 0

Topological Properties
Globularity: 0.00572091	Sterimol/B1: 2.37672	Sterimol/B2: 2.51292	Sterimol/B3: 3.19446
Sterimol/B4: 5.2546	Sterimol/L: 17.0254

Surface and Volume Properties
Accessible surface: 504.479	Positive charged surface: 277.672	Negative charged surface: 226.807	Volume: 260.25
Hydrophobic surface: 440.022	Hydrophilic surface: 64.457

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.