MMsINC Database Search


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

MMsINC code: MMs02028508

Type: Neutral
Formula: C₁₂H₉N₅

SMILES:

n1c2ncnc(N)c2ncc1-c1ccccc1

InChI:

InChI=1/C12H9N5/c13-11-10-12(16-7-15-11)17-9(6-14-10)8-4-2-1-3-5-8/h1-7H,(H2,13,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7359 kcal/mol

Physical Properties
Molecular Weight: 223.239 g/mol	logS: -3.25132	SlogP: 1.669	Reactive groups: 0

Topological Properties
Globularity: 1.33013e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09924	Sterimol/B3: 3.84818
Sterimol/B4: 4.24266	Sterimol/L: 13.8609

Surface and Volume Properties
Accessible surface: 419.542	Positive charged surface: 268.693	Negative charged surface: 145.313	Volume: 208.125
Hydrophobic surface: 240.825	Hydrophilic surface: 178.717

Pharmacophoric Properties
Hydrogen bond donors: 1	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.