MMsINC Database Search


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

MMsINC code: MMs01752929

Type: Neutral
Formula: C₈H₈N₆

SMILES:

n1c(nc(nc1N)N)-c1ncccc1

InChI:

InChI=1/C8H8N6/c9-7-12-6(13-8(10)14-7)5-3-1-2-4-11-5/h1-4H,(H4,9,10,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-34.6764 kcal/mol

Physical Properties
Molecular Weight: 188.194 g/mol	logS: -2.49176	SlogP: 0.098	Reactive groups: 0

Topological Properties
Globularity: 2.51048e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09849	Sterimol/B3: 3.43823
Sterimol/B4: 5.54703	Sterimol/L: 11.7855

Surface and Volume Properties
Accessible surface: 380.324	Positive charged surface: 269.437	Negative charged surface: 110.887	Volume: 171.375
Hydrophobic surface: 162.722	Hydrophilic surface: 217.602

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

Ions/Tautomers related molecules: no related molecules available.