MMsINC Database Search


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MMsINC code: MMs03948386

Type: Neutral
Formula: C₆H₁₀N₆O

SMILES:

O=C(NC)c1nc[nH]c1N=NNC

InChI:

InChI=1/C6H10N6O/c1-7-6(13)4-5(10-3-9-4)11-12-8-2/h3H,1-2H3,(H,7,13)(H,8,11)(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.6741 kcal/mol

Physical Properties
Molecular Weight: 182.187 g/mol	logS: -0.36564	SlogP: -0.0126	Reactive groups: 0

Topological Properties
Globularity: 0.0133061	Sterimol/B1: 2.07701	Sterimol/B2: 2.3752	Sterimol/B3: 2.37521
Sterimol/B4: 6.9398	Sterimol/L: 13.3836

Surface and Volume Properties
Accessible surface: 403.101	Positive charged surface: 329.868	Negative charged surface: 73.2325	Volume: 167.375
Hydrophobic surface: 285.199	Hydrophilic surface: 117.902

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.