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ACROSORGANICS-ZINC00152268

MMsINC code: MMs00004559

Type: Tautomer
Formula: C₅H₄N₄+

SMILES:

[nH+]1c2ncncc2[nH]c1

InChI:

InChI=1/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.73637 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 121.123 g/mol	logS: -1.44755	SlogP: -0.228	Reactive groups: 0

Topological Properties
Globularity: 2.90452e-08	Sterimol/B1: 2.09707	Sterimol/B2: 2.09779	Sterimol/B3: 2.5659
Sterimol/B4: 4.85927	Sterimol/L: 9.40117

Surface and Volume Properties
Accessible surface: 276.628	Positive charged surface: 233.249	Negative charged surface: 43.3785	Volume: 109.625
Hydrophobic surface: 66.4955	Hydrophilic surface: 210.1325

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs00004558
ACROSORGANICS-ZINC00152268