MMsINC Database Search


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

MMsINC code: MMs00860944

Type: Neutral
Formula: C₈H₁₂N₆

SMILES:

n1c(N)c2n(cnc2nc1N(C)C)C

InChI:

InChI=1/C8H12N6/c1-13(2)8-11-6(9)5-7(12-8)10-4-14(5)3/h4H,1-3H3,(H2,9,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-6.67892 kcal/mol

Physical Properties
Molecular Weight: 192.226 g/mol	logS: -1.92724	SlogP: 0.3707	Reactive groups: 0

Topological Properties
Globularity: 0.0214704	Sterimol/B1: 2.37405	Sterimol/B2: 2.5161	Sterimol/B3: 4.07322
Sterimol/B4: 4.50885	Sterimol/L: 12.0267

Surface and Volume Properties
Accessible surface: 390.812	Positive charged surface: 346.574	Negative charged surface: 44.238	Volume: 182.25
Hydrophobic surface: 275.979	Hydrophilic surface: 114.833

Pharmacophoric Properties
Hydrogen bond donors: 1	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.