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ACROSORGANICS-ZINC00152268

MMsINC code: MMs00004558

Type: Neutral
Formula: C₅H₄N₄

SMILES:

[nH]1c2ncncc2nc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.182 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 120.115 g/mol	logS: -1.47194	SlogP: 0.3529	Reactive groups: 0

Topological Properties
Globularity: 2.07915e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09807	Sterimol/B3: 2.55623
Sterimol/B4: 4.56498	Sterimol/L: 9.20945

Surface and Volume Properties
Accessible surface: 266.29	Positive charged surface: 216.983	Negative charged surface: 49.3066	Volume: 108.625
Hydrophobic surface: 146.679	Hydrophilic surface: 119.611

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00004559
ACROSORGANICS-ZINC00152268