MMsINC Database Search


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

MMsINC code: MMs03300247

Type: Neutral
Formula: C₁₂H₁₀N₄

SMILES:

[nH]1nc(cc1-c1[nH]ncc1)-c1ccccc1

InChI:

InChI=1/C12H10N4/c1-2-4-9(5-3-1)11-8-12(16-15-11)10-6-7-13-14-10/h1-8H,(H,13,14)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9399 kcal/mol

Physical Properties
Molecular Weight: 210.24 g/mol	logS: -3.01612	SlogP: 2.4668	Reactive groups: 0

Topological Properties
Globularity: 5.1639e-07	Sterimol/B1: 2.09742	Sterimol/B2: 2.09916	Sterimol/B3: 3.51985
Sterimol/B4: 4.22317	Sterimol/L: 15.0254

Surface and Volume Properties
Accessible surface: 427.217	Positive charged surface: 236.436	Negative charged surface: 190.781	Volume: 204.75
Hydrophobic surface: 318.91	Hydrophilic surface: 108.307

Pharmacophoric Properties
Hydrogen bond donors: 4	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.