MMsINC Database Search


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MMsINC code: MMs03950392

Type: Neutral
Formula: C₆H₈N₄

SMILES:

n1ccc(cc1)/C(=N/N)/N

InChI:

InChI=1/C6H8N4/c7-6(10-8)5-1-3-9-4-2-5/h1-4H,8H2,(H2,7,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7625 kcal/mol

Physical Properties
Molecular Weight: 136.158 g/mol	logS: -0.55955	SlogP: -0.3394	Reactive groups: 0

Topological Properties
Globularity: 0.088361	Sterimol/B1: 2.097	Sterimol/B2: 2.77067	Sterimol/B3: 3.13101
Sterimol/B4: 4.77557	Sterimol/L: 8.76507

Surface and Volume Properties
Accessible surface: 307.118	Positive charged surface: 227.27	Negative charged surface: 79.8485	Volume: 131.125
Hydrophobic surface: 147.672	Hydrophilic surface: 159.446

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.