MMsINC Database Search


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MMsINC code: MMs02346863

Type: Neutral
Formula: C₁₂H₁₂BrN₃O

SMILES:

BrCCNC(=O)Nc1cc2c(nc1)cccc2

InChI:

InChI=1/C12H12BrN3O/c13-5-6-14-12(17)16-10-7-9-3-1-2-4-11(9)15-8-10/h1-4,7-8H,5-6H2,(H2,14,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5583 kcal/mol

Physical Properties
Molecular Weight: 294.152 g/mol	logS: -3.11026	SlogP: 2.7512	Reactive groups: 1

Topological Properties
Globularity: 0.0156103	Sterimol/B1: 2.44336	Sterimol/B2: 2.5278	Sterimol/B3: 2.98566
Sterimol/B4: 6.27742	Sterimol/L: 16.5529

Surface and Volume Properties
Accessible surface: 487.148	Positive charged surface: 268.743	Negative charged surface: 212.998	Volume: 237
Hydrophobic surface: 304.182	Hydrophilic surface: 182.966

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.