MMsINC Database Search


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

MMsINC code: MMs02092420

Type: Neutral
Formula: C₁₁H₉N₃

SMILES:

[nH]1cc(-c2ccccc2)c(C#N)c1N

InChI:

InChI=1/C11H9N3/c12-6-9-10(7-14-11(9)13)8-4-2-1-3-5-8/h1-5,7,14H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2841 kcal/mol

Physical Properties
Molecular Weight: 183.214 g/mol	logS: -2.63755	SlogP: 2.13558	Reactive groups: 0

Topological Properties
Globularity: 0.0564448	Sterimol/B1: 2.78959	Sterimol/B2: 3.00169	Sterimol/B3: 4.1098
Sterimol/B4: 4.73051	Sterimol/L: 12.3709

Surface and Volume Properties
Accessible surface: 389.352	Positive charged surface: 210.079	Negative charged surface: 179.273	Volume: 184
Hydrophobic surface: 220.156	Hydrophilic surface: 169.196

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.