MMsINC Database Search


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MMsINC code: MMs02296949

Type: Neutral
Formula: C₁₂H₉BrN₄

SMILES:

Brc1cc2[nH]cc(c2cc1)-c1nc(ncc1)N

InChI:

InChI=1/C12H9BrN4/c13-7-1-2-8-9(6-16-11(8)5-7)10-3-4-15-12(14)17-10/h1-6,16H,(H2,14,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.21681 kcal/mol

Physical Properties
Molecular Weight: 289.136 g/mol	logS: -4.38583	SlogP: 2.9696	Reactive groups: 0

Topological Properties
Globularity: 2.2407e-07	Sterimol/B1: 2.1652	Sterimol/B2: 2.1668	Sterimol/B3: 2.55921
Sterimol/B4: 6.50177	Sterimol/L: 13.6039

Surface and Volume Properties
Accessible surface: 452.188	Positive charged surface: 224.886	Negative charged surface: 220.917	Volume: 229.75
Hydrophobic surface: 295.982	Hydrophilic surface: 156.206

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.