MMsINC Database Search


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MMsINC code: MMs02665526

Type: Neutral
Formula: C₁₂H₁₂BrN₃O

SMILES:

Brc1c(n(nc1C(=O)Nc1ccccc1)C)C

InChI:

InChI=1/C12H12BrN3O/c1-8-10(13)11(15-16(8)2)12(17)14-9-6-4-3-5-7-9/h3-7H,1-2H3,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3407 kcal/mol

Physical Properties
Molecular Weight: 294.152 g/mol	logS: -3.24162	SlogP: 3.10252	Reactive groups: 0

Topological Properties
Globularity: 0.0197346	Sterimol/B1: 2.53075	Sterimol/B2: 2.89276	Sterimol/B3: 4.11548
Sterimol/B4: 5.16672	Sterimol/L: 14.722

Surface and Volume Properties
Accessible surface: 476.625	Positive charged surface: 269.729	Negative charged surface: 206.895	Volume: 239.375
Hydrophobic surface: 414.196	Hydrophilic surface: 62.429

Pharmacophoric Properties
Hydrogen bond donors: 1	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.