MMsINC Database Search


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

MMsINC code: MMs03080196

Type: Neutral
Formula: C₈H₈N₄

SMILES:

[nH]1c2cc(ccc2nc1)C(N)=N

InChI:

InChI=1/C8H8N4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-4H,(H3,9,10)(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.5834 kcal/mol

Physical Properties
Molecular Weight: 160.18 g/mol	logS: -2.25746	SlogP: 0.84697	Reactive groups: 0

Topological Properties
Globularity: 1.45714e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09841	Sterimol/B3: 3.05212
Sterimol/B4: 5.11461	Sterimol/L: 11.7564

Surface and Volume Properties
Accessible surface: 333.002	Positive charged surface: 214.691	Negative charged surface: 118.311	Volume: 151.375
Hydrophobic surface: 167.256	Hydrophilic surface: 165.746

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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:

Ions/Tautomers related molecules

MMs03080197
PUBCHEM-ZINC03871099