MMsINC Database Search


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

MMsINC code: MMs03176758

Type: Neutral
Formula: C₇H₈N₆

SMILES:

n1c(n(nc1N)-c1ncccc1)N

InChI:

InChI=1/C7H8N6/c8-6-11-7(9)13(12-6)5-3-1-2-4-10-5/h1-4H,(H4,8,9,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8891 kcal/mol

Physical Properties
Molecular Weight: 176.183 g/mol	logS: -1.39961	SlogP: -0.1733	Reactive groups: 0

Topological Properties
Globularity: 0.0147352	Sterimol/B1: 2.12284	Sterimol/B2: 2.42445	Sterimol/B3: 2.75817
Sterimol/B4: 5.9614	Sterimol/L: 12.1535

Surface and Volume Properties
Accessible surface: 364.03	Positive charged surface: 251.632	Negative charged surface: 112.398	Volume: 157.75
Hydrophobic surface: 162.238	Hydrophilic surface: 201.792

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.