MMsINC Database Search


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MMsINC code: MMs01941287

Type: Neutral
Formula: C₁₂H₁₀Br₂N₆

SMILES:

Brc1cc(Nc2ncnc3n(ncc23)C)cc(Br)c1N

InChI:

InChI=1/C12H10Br2N6/c1-20-12-7(4-18-20)11(16-5-17-12)19-6-2-8(13)10(15)9(14)3-6/h2-5H,15H2,1H3,(H,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1291 kcal/mol

Physical Properties
Molecular Weight: 398.062 g/mol	logS: -5.06221	SlogP: 3.5733	Reactive groups: 0

Topological Properties
Globularity: 0.020585	Sterimol/B1: 3.06396	Sterimol/B2: 3.27435	Sterimol/B3: 4.63832
Sterimol/B4: 4.76285	Sterimol/L: 15.3963

Surface and Volume Properties
Accessible surface: 523.977	Positive charged surface: 282.087	Negative charged surface: 235.949	Volume: 277.875
Hydrophobic surface: 401.346	Hydrophilic surface: 122.631

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.