MMsINC Database Search


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MMsINC code: MMs03592767

Type: Neutral
Formula: C₁₂H₁₀BrN₃

SMILES:

Brc1cc(\N=C/c2ccccc2)c(nc1)N

InChI:

InChI=1/C12H10BrN3/c13-10-6-11(12(14)16-8-10)15-7-9-4-2-1-3-5-9/h1-8H,(H2,14,16)/b15-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.275 kcal/mol

Physical Properties
Molecular Weight: 276.137 g/mol	logS: -3.17401	SlogP: 3.1769	Reactive groups: 0

Topological Properties
Globularity: 0.238436	Sterimol/B1: 2.42874	Sterimol/B2: 3.80015	Sterimol/B3: 3.85425
Sterimol/B4: 6.01404	Sterimol/L: 12.2786

Surface and Volume Properties
Accessible surface: 426.295	Positive charged surface: 220.864	Negative charged surface: 205.431	Volume: 224.75
Hydrophobic surface: 331.001	Hydrophilic surface: 95.294

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.