MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

ALFAAESAR-ZINC05240149

MMsINC code: MMs00025806

Type: Tautomer
Formula: C₈H₈N₄

SMILES:

[nH]1nnnc1-c1cc(ccc1)C

InChI:

InChI=1/C8H8N4/c1-6-3-2-4-7(5-6)8-9-11-12-10-8/h2-5H,1H3,(H,9,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6029 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 160.18 g/mol	logS: -2.49504	SlogP: 1.17512	Reactive groups: 0

Topological Properties
Globularity: 0.0131327	Sterimol/B1: 2.10446	Sterimol/B2: 2.46886	Sterimol/B3: 2.51235
Sterimol/B4: 5.71634	Sterimol/L: 11.3829

Surface and Volume Properties
Accessible surface: 345.547	Positive charged surface: 162.055	Negative charged surface: 149.109	Volume: 151.625
Hydrophobic surface: 265.182	Hydrophilic surface: 80.365

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

search links for this molecule:

Parent related molecule:

MMs00025805
ALFAAESAR-ZINC05240149