MMsINC Database Search


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MMsINC code: MMs00832821

Type: Neutral
Formula: C₁₂H₁₀BrN₅

SMILES:

Brc1ccccc1Nc1ncnc2n(ncc12)C

InChI:

InChI=1/C12H10BrN5/c1-18-12-8(6-16-18)11(14-7-15-12)17-10-5-3-2-4-9(10)13/h2-7H,1H3,(H,14,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.753 kcal/mol

Physical Properties
Molecular Weight: 304.151 g/mol	logS: -4.25094	SlogP: 3.2286	Reactive groups: 0

Topological Properties
Globularity: 0.0168712	Sterimol/B1: 2.54313	Sterimol/B2: 2.90672	Sterimol/B3: 4.32602
Sterimol/B4: 5.45384	Sterimol/L: 14.5103

Surface and Volume Properties
Accessible surface: 472.309	Positive charged surface: 284.465	Negative charged surface: 182.559	Volume: 241
Hydrophobic surface: 395.898	Hydrophilic surface: 76.411

Pharmacophoric Properties
Hydrogen bond donors: 1	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.