MMsINC Database Search


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

MMsINC code: MMs00595045

Type: Neutral
Formula: C₁₂H₉N₅

SMILES:

[nH]1nc(nc1-c1ncccc1)-c1ncccc1

InChI:

InChI=1/C12H9N5/c1-3-7-13-9(5-1)11-15-12(17-16-11)10-6-2-4-8-14-10/h1-8H,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8881 kcal/mol

Physical Properties
Molecular Weight: 223.239 g/mol	logS: -2.77602	SlogP: 1.9287	Reactive groups: 0

Topological Properties
Globularity: 1.67624e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09934	Sterimol/B3: 3.55126
Sterimol/B4: 4.75895	Sterimol/L: 15.1193

Surface and Volume Properties
Accessible surface: 445.674	Positive charged surface: 291.219	Negative charged surface: 154.455	Volume: 211.125
Hydrophobic surface: 340.906	Hydrophilic surface: 104.768

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.