MMsINC Database Search


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MMsINC code: MMs03190365

Type: Neutral
Formula: C₁₂H₁₂N₆

SMILES:

n1ccccc1/C(=N\N=C(/N)\c1ncccc1)/N

InChI:

InChI=1/C12H12N6/c13-11(9-5-1-3-7-15-9)17-18-12(14)10-6-2-4-8-16-10/h1-8H,(H2,13,17)(H2,14,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9201 kcal/mol

Physical Properties
Molecular Weight: 240.27 g/mol	logS: -1.77448	SlogP: 0.5024	Reactive groups: 0

Topological Properties
Globularity: 9.92416e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09871	Sterimol/B3: 2.74253
Sterimol/B4: 5.41922	Sterimol/L: 16.3085

Surface and Volume Properties
Accessible surface: 470.266	Positive charged surface: 314.907	Negative charged surface: 155.359	Volume: 230.625
Hydrophobic surface: 315.297	Hydrophilic surface: 154.969

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.