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MMsINC code: MMs02347837

Type: Neutral
Formula: C₆H₉N₆+

SMILES:

[nH+]1c[nH]c(N=NN(C)C)c1C#N

InChI:

InChI=1/C6H8N6/c1-12(2)11-10-6-5(3-7)8-4-9-6/h4H,1-2H3,(H,8,9)/p+1/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.2141 kcal/mol

Physical Properties
Molecular Weight: 165.18 g/mol	logS: -0.62163	SlogP: 0.260784	Reactive groups: 0

Topological Properties
Globularity: 0.0203935	Sterimol/B1: 2.25874	Sterimol/B2: 2.49976	Sterimol/B3: 3.96338
Sterimol/B4: 5.07755	Sterimol/L: 11.1063

Surface and Volume Properties
Accessible surface: 377.175	Positive charged surface: 309.023	Negative charged surface: 68.1517	Volume: 158.25
Hydrophobic surface: 191.809	Hydrophilic surface: 185.366

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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

MMs02347838
NCID-ZINC01723616