MMsINC Database Search


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

MMsINC code: MMs02373841

Type: Neutral
Formula: C₁₂H₁₀N₆

SMILES:

n1c(nc(nc1N)N)-c1cc2c(nc1)cccc2

InChI:

InChI=1/C12H10N6/c13-11-16-10(17-12(14)18-11)8-5-7-3-1-2-4-9(7)15-6-8/h1-6H,(H4,13,14,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-30.1059 kcal/mol

Physical Properties
Molecular Weight: 238.254 g/mol	logS: -4.36964	SlogP: 1.2512	Reactive groups: 0

Topological Properties
Globularity: 1.34247e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09832	Sterimol/B3: 3.58714
Sterimol/B4: 5.30943	Sterimol/L: 14.271

Surface and Volume Properties
Accessible surface: 447.783	Positive charged surface: 290.41	Negative charged surface: 146.302	Volume: 219.625
Hydrophobic surface: 231.154	Hydrophilic surface: 216.629

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.